2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile

C72H46N6S — CID 166566832

About 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile

2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 166566832) has the molecular formula C72H46N6S and a molecular weight of 1027.27 g/mol. Its IUPAC name is 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
• PubChem CID: 166566832
• Molecular Formula: C72H46N6S
• Molecular Weight: 1027.27 g/mol
• Exact Mass: 1026.35
• IUPAC Name: 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
• SMILES: CC(C)(C)c1ccccc1-c1ccc2c(c1)c1ccc3c4ccccc4sc3c1n2-c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C72H46N6S/c1-72(2,3)57-28-12-4-20-44(57)43-36-39-64-54(40-43)52-37-38-53-51-27-11-19-35-65(51)79-71(53)70(52)78(64)69-56(42-74)67(76-60-31-15-7-23-47(60)48-24-8-16-32-61(48)76)66(75-58-29-13-5-21-45(58)46-22-6-14-30-59(46)75)55(41-73)68(69)77-62-33-17-9-25-49(62)50-26-10-18-34-63(50)77/h4-40H,1-3H3
• InChIKey: NGYMRGKNHXJYQK-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 67.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.27
LogP ≤ 5	19.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile?

The IUPAC name of 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile (CID 166566832) is 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile.

What is the SMILES notation for 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile?

The canonical SMILES for 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile is CC(C)(C)c1ccccc1-c1ccc2c(c1)c1ccc3c4ccccc4sc3c1n2-c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile?

The InChIKey is NGYMRGKNHXJYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N6S/c1-72(2,3)57-28-12-4-20-44(57)43-36-39-64-54(40-43)52-37-38-53-51-27-11-19-35-65(51)79-71(53)70(52)78(64)69-56(42-74)67(76-60-31-15-7-23-47(60)48-24-8-16-32-61(48)76)66(75-58-29-13-5-21-45(58)46-22-6-14-30-59(46)75)55(41-73)68(69)77-62-33-17-9-25-49(62)50-26-10-18-34-63(50)77/h4-40H,1-3H3.

What are the key properties of 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile?

2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1027.27 g/mol, XLogP of 19.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 166566832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).