2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile

C43H26N4S — CID 126582573

About 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile

2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile (PubChem CID 126582573) has the molecular formula C43H26N4S and a molecular weight of 630.78 g/mol. Its IUPAC name is 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile
• PubChem CID: 126582573
• Molecular Formula: C43H26N4S
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.19
• IUPAC Name: 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4ccccc4)c3c2)c1-n1c2ccccc2c2cc(N)ccc21
• InChI: InChI=1S/C43H26N4S/c44-25-27-9-8-14-30(42(27)47-36-15-6-4-12-31(36)35-24-28(45)18-21-37(35)47)26-17-19-34-39(23-26)46(29-10-2-1-3-11-29)38-22-20-33-32-13-5-7-16-40(32)48-43(33)41(34)38/h1-24H,45H2
• InChIKey: ARIJVZTXYUIPIE-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 59.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile?

The IUPAC name of 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile (CID 126582573) is 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile.

What is the SMILES notation for 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile?

The canonical SMILES for 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile is N#Cc1cccc(-c2ccc3c4c5sc6ccccc6c5ccc4n(-c4ccccc4)c3c2)c1-n1c2ccccc2c2cc(N)ccc21.

What is the InChIKey of 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile?

The InChIKey is ARIJVZTXYUIPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N4S/c44-25-27-9-8-14-30(42(27)47-36-15-6-4-12-31(36)35-24-28(45)18-21-37(35)47)26-17-19-34-39(23-26)46(29-10-2-1-3-11-29)38-22-20-33-32-13-5-7-16-40(32)48-43(33)41(34)38/h1-24H,45H2.

What are the key properties of 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile?

2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile has a molecular weight of 630.78 g/mol, XLogP of 11.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile is sourced from PubChem (CID 126582573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).