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

C78H44N6S — CID 167282595

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

2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile (PubChem CID 167282595) has the molecular formula C78H44N6S and a molecular weight of 1097.32 g/mol. Its IUPAC name is 2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 167282595
• Molecular Formula: C78H44N6S
• Molecular Weight: 1097.32 g/mol
• Exact Mass: 1096.33
• IUPAC Name: 2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4c(-c5ccccc5)ccc5ccccc45)cc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C78H44N6S/c79-45-62-73(81-64-31-13-6-24-52(64)53-25-7-14-32-65(53)81)63(46-80)75(83-68-35-17-10-28-56(68)57-29-11-18-36-69(57)83)77(74(62)82-66-33-15-8-26-54(66)55-27-9-16-34-67(55)82)84-70-43-39-49(72-50-23-5-4-22-48(50)38-40-51(72)47-20-2-1-3-21-47)44-61(70)59-41-42-60-58-30-12-19-37-71(58)85-78(60)76(59)84/h1-44H
• InChIKey: MLHSUNBJWVGSHA-UHFFFAOYSA-N
• XLogP: 20.67
• TPSA: 67.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.32
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile (CID 167282595) is 2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile is N#Cc1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccc(-c4c(-c5ccccc5)ccc5ccccc45)cc3c3ccc4c5ccccc5sc4c32)c1-n1c2ccccc2c2ccccc21.

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

The InChIKey is MLHSUNBJWVGSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H44N6S/c79-45-62-73(81-64-31-13-6-24-52(64)53-25-7-14-32-65(53)81)63(46-80)75(83-68-35-17-10-28-56(68)57-29-11-18-36-69(57)83)77(74(62)82-66-33-15-8-26-54(66)55-27-9-16-34-67(55)82)84-70-43-39-49(72-50-23-5-4-22-48(50)38-40-51(72)47-20-2-1-3-21-47)44-61(70)59-41-42-60-58-30-12-19-37-71(58)85-78(60)76(59)84/h1-44H.

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

2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1097.32 g/mol, XLogP of 20.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tri(carbazol-9-yl)-5-[3-(2-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167282595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).