2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile

C105H69N9 — CID 122430970

About 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile

2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile (PubChem CID 122430970) has the molecular formula C105H69N9 and a molecular weight of 1456.77 g/mol. Its IUPAC name is 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile
• PubChem CID: 122430970
• Molecular Formula: C105H69N9
• Molecular Weight: 1456.77 g/mol
• Exact Mass: 1455.57
• IUPAC Name: 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1cc(-c2ccccc2C#N)c(-c2cc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c2)c(-c2ccccc2C#N)c1
• InChI: InChI=1S/C105H69N9/c106-70-73-31-25-28-50-92(73)76-63-99(93-51-29-26-32-74(93)71-107)105(100(64-76)94-52-30-27-33-75(94)72-108)77-61-90(113-101-57-53-86(109(78-34-9-1-10-35-78)79-36-11-2-12-37-79)66-95(101)96-67-87(54-58-102(96)113)110(80-38-13-3-14-39-80)81-40-15-4-16-41-81)65-91(62-77)114-103-59-55-88(111(82-42-17-5-18-43-82)83-44-19-6-20-45-83)68-97(103)98-69-89(56-60-104(98)114)112(84-46-21-7-22-47-84)85-48-23-8-24-49-85/h1-69H
• InChIKey: GDDMIKHLDSKHBG-UHFFFAOYSA-N
• XLogP: 28.04
• TPSA: 94.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1456.77
LogP ≤ 5	28.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile?

The IUPAC name of 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile (CID 122430970) is 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile?

The canonical SMILES for 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2ccccc2C#N)c(-c2cc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c2)c(-c2ccccc2C#N)c1.

What is the InChIKey of 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile?

The InChIKey is GDDMIKHLDSKHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H69N9/c106-70-73-31-25-28-50-92(73)76-63-99(93-51-29-26-32-74(93)71-107)105(100(64-76)94-52-30-27-33-75(94)72-108)77-61-90(113-101-57-53-86(109(78-34-9-1-10-35-78)79-36-11-2-12-37-79)66-95(101)96-67-87(54-58-102(96)113)110(80-38-13-3-14-39-80)81-40-15-4-16-41-81)65-91(62-77)114-103-59-55-88(111(82-42-17-5-18-43-82)83-44-19-6-20-45-83)68-97(103)98-69-89(56-60-104(98)114)112(84-46-21-7-22-47-84)85-48-23-8-24-49-85/h1-69H.

What are the key properties of 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile?

2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile has a molecular weight of 1456.77 g/mol, XLogP of 28.04, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-3,5-bis(2-cyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 122430970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).