9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C50H28N4S — CID 140823139

About 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 140823139) has the molecular formula C50H28N4S and a molecular weight of 716.87 g/mol. Its IUPAC name is 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 140823139
• Molecular Formula: C50H28N4S
• Molecular Weight: 716.87 g/mol
• Exact Mass: 716.20
• IUPAC Name: 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc3sc4ccccc4c3cc1n2-c1cccc(-c2ccccc2-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1
• InChI: InChI=1S/C50H28N4S/c1-52-34-21-23-47-42(27-34)43-29-50-44(40-17-5-7-19-49(40)55-50)28-48(43)54(47)36-13-9-11-33(26-36)38-15-3-2-14-37(38)32-10-8-12-35(25-32)53-45-18-6-4-16-39(45)41-24-31(30-51)20-22-46(41)53/h2-29H
• InChIKey: VNFQTCOOFLKONU-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 38.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.87
LogP ≤ 5	14.01
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 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 140823139) is 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc3sc4ccccc4c3cc1n2-c1cccc(-c2ccccc2-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1.

What is the InChIKey of 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is VNFQTCOOFLKONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4S/c1-52-34-21-23-47-42(27-34)43-29-50-44(40-17-5-7-19-49(40)55-50)28-48(43)54(47)36-13-9-11-33(26-36)38-15-3-2-14-37(38)32-10-8-12-35(25-32)53-45-18-6-4-16-39(45)41-24-31(30-51)20-22-46(41)53/h2-29H.

What are the key properties of 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 716.87 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140823139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).