4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile

C56H30N4S2 — CID 153461940

About 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile

4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile (PubChem CID 153461940) has the molecular formula C56H30N4S2 and a molecular weight of 823.02 g/mol. Its IUPAC name is 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile
• PubChem CID: 153461940
• Molecular Formula: C56H30N4S2
• Molecular Weight: 823.02 g/mol
• Exact Mass: 822.19
• IUPAC Name: 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc4c(cc32)sc2ccccc24)c(C#N)cc1-n1c2ccc(-c3ccccc3)cc2c2cc3c(cc21)sc1ccccc13
• InChI: InChI=1S/C56H30N4S2/c1-58-46-29-49(59-47-22-20-35(33-12-4-2-5-13-33)24-40(47)42-27-44-38-16-8-10-18-53(38)61-55(44)30-50(42)59)37(32-57)26-52(46)60-48-23-21-36(34-14-6-3-7-15-34)25-41(48)43-28-45-39-17-9-11-19-54(39)62-56(45)31-51(43)60/h2-31H
• InChIKey: YYQLVSIZPAZIKC-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.02
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile?

The IUPAC name of 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile (CID 153461940) is 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile.

What is the SMILES notation for 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile?

The canonical SMILES for 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-c4ccccc4)cc3c3cc4c(cc32)sc2ccccc24)c(C#N)cc1-n1c2ccc(-c3ccccc3)cc2c2cc3c(cc21)sc1ccccc13.

What is the InChIKey of 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile?

The InChIKey is YYQLVSIZPAZIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4S2/c1-58-46-29-49(59-47-22-20-35(33-12-4-2-5-13-33)24-40(47)42-27-44-38-16-8-10-18-53(38)61-55(44)30-50(42)59)37(32-57)26-52(46)60-48-23-21-36(34-14-6-3-7-15-34)25-41(48)43-28-45-39-17-9-11-19-54(39)62-56(45)31-51(43)60/h2-31H.

What are the key properties of 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile?

4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile has a molecular weight of 823.02 g/mol, XLogP of 16.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-2,5-bis(10-phenyl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzonitrile is sourced from PubChem (CID 153461940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).