2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile

C35H16N6S2 — CID 171431276

About 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile

2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile (PubChem CID 171431276) has the molecular formula C35H16N6S2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile
• PubChem CID: 171431276
• Molecular Formula: C35H16N6S2
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.09
• IUPAC Name: 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile
• SMILES: [C-]#[N+]c1ccc2nc(-c3ccc4c(c3)c3cc(-c5nc6ccc(C#N)cc6s5)ccc3n4-c3ccccc3C#N)sc2c1
• InChI: InChI=1S/C35H16N6S2/c1-38-24-9-11-28-33(17-24)43-35(40-28)22-8-13-31-26(16-22)25-15-21(34-39-27-10-6-20(18-36)14-32(27)42-34)7-12-30(25)41(31)29-5-3-2-4-23(29)19-37/h2-17H
• InChIKey: ZNJIKXZEASMDLK-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 82.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	9.63
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-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile?

The IUPAC name of 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile (CID 171431276) is 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile.

What is the SMILES notation for 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile?

The canonical SMILES for 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile is [C-]#[N+]c1ccc2nc(-c3ccc4c(c3)c3cc(-c5nc6ccc(C#N)cc6s5)ccc3n4-c3ccccc3C#N)sc2c1.

What is the InChIKey of 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile?

The InChIKey is ZNJIKXZEASMDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H16N6S2/c1-38-24-9-11-28-33(17-24)43-35(40-28)22-8-13-31-26(16-22)25-15-21(34-39-27-10-6-20(18-36)14-32(27)42-34)7-12-30(25)41(31)29-5-3-2-4-23(29)19-37/h2-17H.

What are the key properties of 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile?

2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 584.69 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 171431276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).