5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile

C48H26N4S — CID 153462620

About 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile

5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile (PubChem CID 153462620) has the molecular formula C48H26N4S and a molecular weight of 690.83 g/mol. Its IUPAC name is 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
• PubChem CID: 153462620
• Molecular Formula: C48H26N4S
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.19
• IUPAC Name: 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21
• InChI: InChI=1S/C48H26N4S/c1-50-38-27-42(51-40-22-20-31(29-11-3-2-4-12-29)25-37(40)46-33-14-6-5-13-30(33)19-23-41(46)51)32(28-49)26-43(38)52-39-17-9-7-15-34(39)35-21-24-45-47(48(35)52)36-16-8-10-18-44(36)53-45/h2-27H
• InChIKey: OPYPMARSXUUPST-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 38.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?

The IUPAC name of 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile (CID 153462620) is 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile.

What is the SMILES notation for 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?

The canonical SMILES for 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccccc2c2ccc3sc4ccccc4c3c21.

What is the InChIKey of 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?

The InChIKey is OPYPMARSXUUPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4S/c1-50-38-27-42(51-40-22-20-31(29-11-3-2-4-12-29)25-37(40)46-33-14-6-5-13-30(33)19-23-41(46)51)32(28-49)26-43(38)52-39-17-9-7-15-34(39)35-21-24-45-47(48(35)52)36-16-8-10-18-44(36)53-45/h2-27H.

What are the key properties of 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile?

5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile has a molecular weight of 690.83 g/mol, XLogP of 13.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile is sourced from PubChem (CID 153462620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).