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

C96H79N9 — CID 167381573

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

3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile (PubChem CID 167381573) has the molecular formula C96H79N9 and a molecular weight of 1358.75 g/mol. Its IUPAC name is 3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
• PubChem CID: 167381573
• Molecular Formula: C96H79N9
• Molecular Weight: 1358.75 g/mol
• Exact Mass: 1357.65
• IUPAC Name: 3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
• SMILES: CC(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/C96H79N9/c1-58(2)63-34-42-78-71(48-63)72-53-68(94(3,4)5)37-45-79(72)100(78)88-56-89(101-80-46-38-69(95(6,7)8)54-73(80)74-55-70(96(9,10)11)39-47-81(74)101)91(105-83-44-36-67(62-30-22-15-23-31-62)52-87(83)103-85-50-65(60-26-18-13-19-27-60)33-41-77(85)99-93(103)105)75(57-97)90(88)104-82-43-35-66(61-28-20-14-21-29-61)51-86(82)102-84-49-64(59-24-16-12-17-25-59)32-40-76(84)98-92(102)104/h12-56,58H,1-11H3
• InChIKey: BPCQHPWIKXWDHO-UHFFFAOYSA-N
• XLogP: 24.93
• TPSA: 78.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1358.75
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile (CID 167381573) is 3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(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-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile?

The canonical SMILES for 3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile is CC(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-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile?

The InChIKey is BPCQHPWIKXWDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H79N9/c1-58(2)63-34-42-78-71(48-63)72-53-68(94(3,4)5)37-45-79(72)100(78)88-56-89(101-80-46-38-69(95(6,7)8)54-73(80)74-55-70(96(9,10)11)39-47-81(74)101)91(105-83-44-36-67(62-30-22-15-23-31-62)52-87(83)103-85-50-65(60-26-18-13-19-27-60)33-41-77(85)99-93(103)105)75(57-97)90(88)104-82-43-35-66(61-28-20-14-21-29-61)51-86(82)102-84-49-64(59-24-16-12-17-25-59)32-40-76(84)98-92(102)104/h12-56,58H,1-11H3.

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

3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile has a molecular weight of 1358.75 g/mol, XLogP of 24.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-tert-butyl-6-propan-2-ylcarbazol-9-yl)-5-(3,6-ditert-butylcarbazol-9-yl)-2,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile is sourced from PubChem (CID 167381573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).