2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile

C85H65N5S2 — CID 146631539

About 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 146631539) has the molecular formula C85H65N5S2 and a molecular weight of 1220.62 g/mol. Its IUPAC name is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
• PubChem CID: 146631539
• Molecular Formula: C85H65N5S2
• Molecular Weight: 1220.62 g/mol
• Exact Mass: 1219.47
• IUPAC Name: 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C85H65N5S2/c1-47-27-37-69-61(41-47)62-42-48(2)28-38-70(62)87(69)80-75(60-32-31-51(84(5,6)7)45-66(60)85(8,9)10)81(88-71-39-29-49(3)43-63(71)64-44-50(4)30-40-72(64)88)77(90-68-24-16-12-20-53(68)57-34-36-59-55-22-14-18-26-74(55)92-83(59)79(57)90)65(46-86)76(80)89-67-23-15-11-19-52(67)56-33-35-58-54-21-13-17-25-73(54)91-82(58)78(56)89/h11-45H,1-10H3
• InChIKey: ONHFAJVBFIALEB-UHFFFAOYSA-N
• XLogP: 24.18
• TPSA: 43.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.62
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?

The IUPAC name of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 146631539) is 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(C#N)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?

The InChIKey is ONHFAJVBFIALEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H65N5S2/c1-47-27-37-69-61(41-47)62-42-48(2)28-38-70(62)87(69)80-75(60-32-31-51(84(5,6)7)45-66(60)85(8,9)10)81(88-71-39-29-49(3)43-63(71)64-44-50(4)30-40-72(64)88)77(90-68-24-16-12-20-53(68)57-34-36-59-55-22-14-18-26-74(55)92-83(59)79(57)90)65(46-86)76(80)89-67-23-15-11-19-52(67)56-33-35-58-54-21-13-17-25-73(54)91-82(58)78(56)89/h11-45H,1-10H3.

What are the key properties of 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile?

2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 1220.62 g/mol, XLogP of 24.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-(2,4-ditert-butylphenyl)-3,5-bis(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 146631539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).