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

C72H46N4S2 — CID 167165454

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

4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile (PubChem CID 167165454) has the molecular formula C72H46N4S2 and a molecular weight of 1031.32 g/mol. Its IUPAC name is 4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile
• PubChem CID: 167165454
• Molecular Formula: C72H46N4S2
• Molecular Weight: 1031.32 g/mol
• Exact Mass: 1030.32
• IUPAC Name: 4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile
• SMILES: Cc1cc2c3ccc4c5ccccc5sc4c3n(-c3c(C#N)c(-c4ccccc4-c4ccccc4)c(C#N)c(-n4c5cc(C)c(C)cc5c5ccc6c7ccccc7sc6c54)c3-c3ccccc3-c3ccccc3)c2cc1C
• InChI: InChI=1S/C72H46N4S2/c1-41-35-57-53-31-33-55-49-25-15-17-29-63(49)77-71(55)69(53)75(61(57)37-43(41)3)67-59(39-73)65(51-27-13-11-23-47(51)45-19-7-5-8-20-45)60(40-74)68(66(67)52-28-14-12-24-48(52)46-21-9-6-10-22-46)76-62-38-44(4)42(2)36-58(62)54-32-34-56-50-26-16-18-30-64(50)78-72(56)70(54)76/h5-38H,1-4H3
• InChIKey: BDLNOYDPTCTYRS-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 57.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.32
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile (CID 167165454) is 4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile is Cc1cc2c3ccc4c5ccccc5sc4c3n(-c3c(C#N)c(-c4ccccc4-c4ccccc4)c(C#N)c(-n4c5cc(C)c(C)cc5c5ccc6c7ccccc7sc6c54)c3-c3ccccc3-c3ccccc3)c2cc1C.

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

The InChIKey is BDLNOYDPTCTYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N4S2/c1-41-35-57-53-31-33-55-49-25-15-17-29-63(49)77-71(55)69(53)75(61(57)37-43(41)3)67-59(39-73)65(51-27-13-11-23-47(51)45-19-7-5-8-20-45)60(40-74)68(66(67)52-28-14-12-24-48(52)46-21-9-6-10-22-46)76-62-38-44(4)42(2)36-58(62)54-32-34-56-50-26-16-18-30-64(50)78-72(56)70(54)76/h5-38H,1-4H3.

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

4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile has a molecular weight of 1031.32 g/mol, XLogP of 20.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(2,3-dimethyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-bis(2-phenylphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167165454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).