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

C72H40N6S — CID 166567186

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

2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile (PubChem CID 166567186) has the molecular formula C72H40N6S and a molecular weight of 1021.22 g/mol. Its IUPAC name is 2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
• PubChem CID: 166567186
• Molecular Formula: C72H40N6S
• Molecular Weight: 1021.22 g/mol
• Exact Mass: 1020.30
• IUPAC Name: 2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(-c4cccc5ccccc45)cc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C72H40N6S/c73-41-57-67(75-59-29-10-3-21-47(59)48-22-4-11-30-60(48)75)68(76-61-31-12-5-23-49(61)50-24-6-13-32-62(50)76)58(42-74)70(69(57)77-63-33-14-7-25-51(63)52-26-8-15-34-64(52)77)78-65-39-36-44(46-28-17-19-43-18-1-2-20-45(43)46)40-56(65)54-37-38-55-53-27-9-16-35-66(53)79-72(55)71(54)78/h1-40H
• InChIKey: DQDYUSVTESIGEI-UHFFFAOYSA-N
• XLogP: 19.01
• 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	1021.22
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile (CID 166567186) is 2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile.

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

The canonical SMILES for 2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccc(-c4cccc5ccccc45)cc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccccc21.

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

The InChIKey is DQDYUSVTESIGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40N6S/c73-41-57-67(75-59-29-10-3-21-47(59)48-22-4-11-30-60(48)75)68(76-61-31-12-5-23-49(61)50-24-6-13-32-62(50)76)58(42-74)70(69(57)77-63-33-14-7-25-51(63)52-26-8-15-34-64(52)77)78-65-39-36-44(46-28-17-19-43-18-1-2-20-45(43)46)40-56(65)54-37-38-55-53-27-9-16-35-66(53)79-72(55)71(54)78/h1-40H.

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

2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile has a molecular weight of 1021.22 g/mol, XLogP of 19.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 166567186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).