4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile

C42H32N4 — CID 153465934

About 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile

4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile (PubChem CID 153465934) has the molecular formula C42H32N4 and a molecular weight of 592.75 g/mol. Its IUPAC name is 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile
• PubChem CID: 153465934
• Molecular Formula: C42H32N4
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.26
• IUPAC Name: 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)(C)CN2c1ccc2ccc3c(N(c4ccc(C#N)cc4)c4cc(C)cc(C)c4)ccc4ccc1c2c43
• InChI: InChI=1S/C42H32N4/c1-26-20-27(2)22-33(21-26)46(32-13-6-28(24-43)7-14-32)38-18-11-30-8-15-34-37(17-10-29-9-16-35(38)41(30)40(29)34)45-25-42(3,4)36-23-31(44-5)12-19-39(36)45/h6-23H,25H2,1-4H3
• InChIKey: VEELCVVJNUFLMR-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile?

The IUPAC name of 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile (CID 153465934) is 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile?

The canonical SMILES for 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile is [C-]#[N+]c1ccc2c(c1)C(C)(C)CN2c1ccc2ccc3c(N(c4ccc(C#N)cc4)c4cc(C)cc(C)c4)ccc4ccc1c2c43.

What is the InChIKey of 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile?

The InChIKey is VEELCVVJNUFLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4/c1-26-20-27(2)22-33(21-26)46(32-13-6-28(24-43)7-14-32)38-18-11-30-8-15-34-37(17-10-29-9-16-35(38)41(30)40(29)34)45-25-42(3,4)36-23-31(44-5)12-19-39(36)45/h6-23H,25H2,1-4H3.

What are the key properties of 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile?

4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile has a molecular weight of 592.75 g/mol, XLogP of 11.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile is sourced from PubChem (CID 153465934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).