3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile

C97H81N9 — CID 155178235

About 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile

3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile (PubChem CID 155178235) has the molecular formula C97H81N9 and a molecular weight of 1372.78 g/mol. Its IUPAC name is 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
• PubChem CID: 155178235
• Molecular Formula: C97H81N9
• Molecular Weight: 1372.78 g/mol
• Exact Mass: 1371.66
• IUPAC Name: 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4ccccc4)ccc3nc12
• InChI: InChI=1S/C97H81N9/c1-94(2,3)67-37-45-78-71(53-67)72-54-68(95(4,5)6)38-46-79(72)101(78)88-57-89(102-80-47-39-69(96(7,8)9)55-73(80)74-56-70(97(10,11)12)40-48-81(74)102)91(106-83-44-36-66(62-31-23-16-24-32-62)52-87(83)104-85-50-64(60-27-19-14-20-28-60)34-42-77(85)100-93(104)106)75(58-98)90(88)105-82-43-35-65(61-29-21-15-22-30-61)51-86(82)103-84-49-63(59-25-17-13-18-26-59)33-41-76(84)99-92(103)105/h13-57H,1-12H3
• InChIKey: FTVYPJHLVZCBKX-UHFFFAOYSA-N
• XLogP: 25.10
• TPSA: 78.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1372.78
LogP ≤ 5	25.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile?

The IUPAC name of 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile (CID 155178235) is 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile.

What is the SMILES notation for 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile?

The canonical SMILES for 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c(C#N)c1-n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4ccccc4)ccc3nc12.

What is the InChIKey of 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile?

The InChIKey is FTVYPJHLVZCBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H81N9/c1-94(2,3)67-37-45-78-71(53-67)72-54-68(95(4,5)6)38-46-79(72)101(78)88-57-89(102-80-47-39-69(96(7,8)9)55-73(80)74-56-70(97(10,11)12)40-48-81(74)102)91(106-83-44-36-66(62-31-23-16-24-32-62)52-87(83)104-85-50-64(60-27-19-14-20-28-60)34-42-77(85)100-93(104)106)75(58-98)90(88)105-82-43-35-65(61-29-21-15-22-30-61)51-86(82)103-84-49-63(59-25-17-13-18-26-59)33-41-76(84)99-92(103)105/h13-57H,1-12H3.

What are the key properties of 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile?

3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile has a molecular weight of 1372.78 g/mol, XLogP of 25.10, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile is sourced from PubChem (CID 155178235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).