Cat No:BMSPEM-0049
V886 is built around two carbazole-3,6-diamine units linked through an ortho-xylyl bridge, with each nitrogen carrying two 4-methoxyphenyl groups. The four triarylamine-type centres give it high hole mobility, while the rigid, bulky architecture suppresses crystallisation so it forms stable amorphous films that do not dewet during thermal cycling. The methoxy substituents tune the HOMO to align with the valence band of mixed-halide perovskites, which is why this class of material is evaluated as a doped-free alternative to spiro-OMeTAD. The material is supplied at a minimum of 98% by HPLC and is sensitive to light and air.
| Chemical Formula | C88H76N6O8 |
| Molecular Weight | 1345.61 g/mol |
| Storage Conditions | Room temperature, under argon. |
| Purity | ≥98% (HPLC) |
| Primary Application | Dopant-free hole transport layer for perovskite solar cells; amorphous triarylamine semiconductor for organic electronics. |
| English Synonyms | 9,9'-[1,2-Phenylenebis(methylene)]bis[N3,N3,N6,N6-tetrakis(4-methoxyphenyl)-9H-carbazole-3,6-diamine] |
| Molecular Type | Small molecule |
| Sensitivity | Light sensitive and air sensitive. |
| PubChem CID | 122381839 |
| IUPAC Name | 9-[[2-[[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine |
| InChI | 1S/C88H76N6O8/c1-95-73-33-13-61(14-34-73)91(62-15-35-74(96-2)36-16-62)69-29-49-85-81(53-69)82-54-70(92(63-17-37-75(97-3)38-18-63)64-19-39-76(98-4)40-20-64)30-50-86(82)89(85)57-59-11-9-10-12-60(59)58-90-87-51-31-71(93(65-21-41-77(99-5)42-22-65)66-23-43-78(100-6)44-24-66)55-83(87)84-56-72(32-52-88(84)90)94(67-25-45-79(101-7)46-26-67)68-27-47-80(102-8)48-28-68/h9-56H,57-58H2,1-8H3 |
| InChI Key | UJFCAZNSGCEREK-UHFFFAOYSA-N |
| SMILES | COC1=CC=C(C=C1)N(C2=CC=C(C=C2)OC)C3=CC4=C(C=C3)N(C5=C4C=C(C=C5)N(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)CC8=CC=CC=C8CN9C1=C(C=C(C=C1)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)C1=C9C=CC(=C1)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC |
| Isomeric SMILES | COC1=CC=C(C=C1)N(C2=CC=C(C=C2)OC)C3=CC4=C(C=C3)N(C5=C4C=C(C=C5)N(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)CC8=CC=CC=C8CN9C1=C(C=C(C=C1)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)C1=C9C=CC(=C1)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC |
| Reaxys RN | 28702992 |
| Available Package Sizes | 1 g, 5 g |
| XLogP3 | 20.700 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 24 |
| Exact Mass | 1344.57 Da |
| Monoisotopic Mass | 1344.57 Da |
| Topological Polar Surface Area | 96.700 Ų |
| Heavy Atom Count | 102 |
| Complexity | 2040.000 |
| Covalently Bonded Unit Count | 1 |
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