5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile

C74H42N4S2 — CID 167209095

About 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile

5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile (PubChem CID 167209095) has the molecular formula C74H42N4S2 and a molecular weight of 1051.31 g/mol. Its IUPAC name is 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 167209095
• Molecular Formula: C74H42N4S2
• Molecular Weight: 1051.31 g/mol
• Exact Mass: 1050.29
• IUPAC Name: 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)c(-n2c3cc(-c4ccccc4-c4ccccc4)ccc3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2cc(-c3ccccc3-c3ccccc3)ccc2c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C74H42N4S2/c75-43-50-40-51(44-76)70(78-65-42-49(55-27-13-11-25-53(55)46-20-6-2-7-21-46)33-35-57(65)61-37-39-63-59-29-15-17-31-67(59)80-74(63)72(61)78)68(47-22-8-3-9-23-47)69(50)77-64-41-48(54-26-12-10-24-52(54)45-18-4-1-5-19-45)32-34-56(64)60-36-38-62-58-28-14-16-30-66(58)79-73(62)71(60)77/h1-42H
• InChIKey: OVHCICRCJBKRFX-UHFFFAOYSA-N
• XLogP: 20.69
• TPSA: 57.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.31
LogP ≤ 5	20.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile (CID 167209095) is 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)c(-n2c3cc(-c4ccccc4-c4ccccc4)ccc3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2cc(-c3ccccc3-c3ccccc3)ccc2c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile?

The InChIKey is OVHCICRCJBKRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42N4S2/c75-43-50-40-51(44-76)70(78-65-42-49(55-27-13-11-25-53(55)46-20-6-2-7-21-46)33-35-57(65)61-37-39-63-59-29-15-17-31-67(59)80-74(63)72(61)78)68(47-22-8-3-9-23-47)69(50)77-64-41-48(54-26-12-10-24-52(54)45-18-4-1-5-19-45)32-34-56(64)60-36-38-62-58-28-14-16-30-66(58)79-73(62)71(60)77/h1-42H.

What are the key properties of 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile?

5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1051.31 g/mol, XLogP of 20.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167209095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).