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

C98H82N8 — CID 167382636

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

5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile (PubChem CID 167382636) has the molecular formula C98H82N8 and a molecular weight of 1371.79 g/mol. Its IUPAC name is 5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
• PubChem CID: 167382636
• Molecular Formula: C98H82N8
• Molecular Weight: 1371.79 g/mol
• Exact Mass: 1370.67
• IUPAC Name: 5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C2c1c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c1C#N
• InChI: InChI=1S/C98H82N8/c1-95(2,3)67-37-41-71-73(53-67)74-54-68(96(4,5)6)38-42-72(74)90(71)91-77(58-99)92(106-83-46-36-66(62-31-23-16-24-32-62)52-87(83)105-85-50-64(60-27-19-14-20-28-60)34-44-79(85)101-94(105)106)89(102-80-47-39-69(97(7,8)9)55-75(80)76-56-70(98(10,11)12)40-48-81(76)102)57-88(91)103-82-45-35-65(61-29-21-15-22-30-61)51-86(82)104-84-49-63(59-25-17-13-18-26-59)33-43-78(84)100-93(103)104/h13-57,90H,1-12H3
• InChIKey: ANIXXMNQENTYOF-UHFFFAOYSA-N
• XLogP: 25.16
• TPSA: 73.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1371.79
LogP ≤ 5	25.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile (CID 167382636) is 5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile.

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

The canonical SMILES for 5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C2c1c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(-c4ccccc4)cc3n3c4cc(-c5ccccc5)ccc4nc23)c1C#N.

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

The InChIKey is ANIXXMNQENTYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H82N8/c1-95(2,3)67-37-41-71-73(53-67)74-54-68(96(4,5)6)38-42-72(74)90(71)91-77(58-99)92(106-83-46-36-66(62-31-23-16-24-32-62)52-87(83)105-85-50-64(60-27-19-14-20-28-60)34-44-79(85)101-94(105)106)89(102-80-47-39-69(97(7,8)9)55-75(80)76-56-70(98(10,11)12)40-48-81(76)102)57-88(91)103-82-45-35-65(61-29-21-15-22-30-61)51-86(82)104-84-49-63(59-25-17-13-18-26-59)33-43-78(84)100-93(103)104/h13-57,90H,1-12H3.

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

5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile has a molecular weight of 1371.79 g/mol, XLogP of 25.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,6-ditert-butylcarbazol-9-yl)-2-(3,6-ditert-butyl-9H-fluoren-9-yl)-3,6-bis(2,9-diphenylbenzimidazolo[1,2-a]benzimidazol-5-yl)benzonitrile is sourced from PubChem (CID 167382636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).