2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile

C46H33N5Si — CID 59592441

About 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile

2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile (PubChem CID 59592441) has the molecular formula C46H33N5Si and a molecular weight of 683.89 g/mol. Its IUPAC name is 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile
• PubChem CID: 59592441
• Molecular Formula: C46H33N5Si
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.25
• IUPAC Name: 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccccc1N(c1ccccc1C#N)c1ccc2ccc3c(N(c4ccccc4[N+]#[C-])c4ccccc4[Si](C)(C)C)ccc4ccc1c2c43
• InChI: InChI=1S/C46H33N5Si/c1-48-36-15-7-10-18-41(36)50(38-17-9-6-14-33(38)30-47)39-28-24-31-23-27-35-40(29-25-32-22-26-34(39)45(31)46(32)35)51(42-19-11-8-16-37(42)49-2)43-20-12-13-21-44(43)52(3,4)5/h6-29H,3-5H3
• InChIKey: KCYHMNOQFWUHLN-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 38.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	13.04
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile?

The IUPAC name of 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile (CID 59592441) is 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile.

What is the SMILES notation for 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile?

The canonical SMILES for 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile is [C-]#[N+]c1ccccc1N(c1ccccc1C#N)c1ccc2ccc3c(N(c4ccccc4[N+]#[C-])c4ccccc4[Si](C)(C)C)ccc4ccc1c2c43.

What is the InChIKey of 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile?

The InChIKey is KCYHMNOQFWUHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5Si/c1-48-36-15-7-10-18-41(36)50(38-17-9-6-14-33(38)30-47)39-28-24-31-23-27-35-40(29-25-32-22-26-34(39)45(31)46(32)35)51(42-19-11-8-16-37(42)49-2)43-20-12-13-21-44(43)52(3,4)5/h6-29H,3-5H3.

What are the key properties of 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile?

2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile has a molecular weight of 683.89 g/mol, XLogP of 13.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-isocyano-N-[6-(2-isocyano-N-(2-trimethylsilylphenyl)anilino)pyren-1-yl]anilino)benzonitrile is sourced from PubChem (CID 59592441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).