2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile

C74H41N7S — CID 153462633

About 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile

2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile (PubChem CID 153462633) has the molecular formula C74H41N7S and a molecular weight of 1060.26 g/mol. Its IUPAC name is 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
• PubChem CID: 153462633
• Molecular Formula: C74H41N7S
• Molecular Weight: 1060.26 g/mol
• Exact Mass: 1059.31
• IUPAC Name: 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc4c(cc32)sc2ccccc24)c(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21
• InChI: InChI=1S/C74H41N7S/c1-76-60-41-68(80-66-35-31-47(78-63-27-13-7-21-50(63)51-22-8-14-28-64(51)78)39-57(66)58-40-59-53-24-10-16-30-71(53)82-72(59)42-69(58)80)44(43-75)37-70(60)81-67-36-32-46(77-61-25-11-5-19-48(61)49-20-6-12-26-62(49)77)38-56(67)55-34-33-54-52-23-9-15-29-65(52)79(73(54)74(55)81)45-17-3-2-4-18-45/h2-42H
• InChIKey: QGWNDISZUMJQMD-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 52.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.26
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile?

The IUPAC name of 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile (CID 153462633) is 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile.

What is the SMILES notation for 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile?

The canonical SMILES for 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc4c(cc32)sc2ccccc24)c(C#N)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21.

What is the InChIKey of 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile?

The InChIKey is QGWNDISZUMJQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H41N7S/c1-76-60-41-68(80-66-35-31-47(78-63-27-13-7-21-50(63)51-22-8-14-28-64(51)78)39-57(66)58-40-59-53-24-10-16-30-71(53)82-72(59)42-69(58)80)44(43-75)37-70(60)81-67-36-32-46(77-61-25-11-5-19-48(61)49-20-6-12-26-62(49)77)38-56(67)55-34-33-54-52-23-9-15-29-65(52)79(73(54)74(55)81)45-17-3-2-4-18-45/h2-42H.

What are the key properties of 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile?

2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile has a molecular weight of 1060.26 g/mol, XLogP of 19.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).