2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile

C54H34N4 — CID 123596367

About 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile

2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile (PubChem CID 123596367) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile.

Molecular Properties

• Compound Name: 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
• PubChem CID: 123596367
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccccc2)ccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccc(-c5ccccc5)cc4C#N)ccc4ccc1c2c43
• InChI: InChI=1S/C54H34N4/c1-56-48-35-42(38-16-8-3-9-17-38)27-33-52(48)58(45-20-12-5-13-21-45)51-32-25-40-22-28-46-50(31-24-39-23-29-47(51)54(40)53(39)46)57(44-18-10-4-11-19-44)49-30-26-41(34-43(49)36-55)37-14-6-2-7-15-37/h2-35H
• InChIKey: ZSQDYRVXQAIXRV-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	15.28
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 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile?

The IUPAC name of 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile (CID 123596367) is 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile.

What is the SMILES notation for 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile?

The canonical SMILES for 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile is [C-]#[N+]c1cc(-c2ccccc2)ccc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccc(-c5ccccc5)cc4C#N)ccc4ccc1c2c43.

What is the InChIKey of 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile?

The InChIKey is ZSQDYRVXQAIXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-56-48-35-42(38-16-8-3-9-17-38)27-33-52(48)58(45-20-12-5-13-21-45)51-32-25-40-22-28-46-50(31-24-39-23-29-47(51)54(40)53(39)46)57(44-18-10-4-11-19-44)49-30-26-41(34-43(49)36-55)37-14-6-2-7-15-37/h2-35H.

What are the key properties of 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile?

2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile has a molecular weight of 738.89 g/mol, XLogP of 15.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile is sourced from PubChem (CID 123596367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).