4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile

C49H37N5 — CID 122416635

About 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile

4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile (PubChem CID 122416635) has the molecular formula C49H37N5 and a molecular weight of 695.87 g/mol. Its IUPAC name is 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
• PubChem CID: 122416635
• Molecular Formula: C49H37N5
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.30
• IUPAC Name: 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
• SMILES: CC(C)c1cc(N(c2ccccc2)c2ccc(C#N)cc2)c2ccc3c(C(C)C)cc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)c4ccc1c2c34
• InChI: InChI=1S/C49H37N5/c1-31(2)44-26-46(53(36-8-6-5-7-9-36)37-16-10-33(28-50)11-17-37)42-24-22-41-45(32(3)4)27-47(43-25-23-40(44)48(42)49(41)43)54(38-18-12-34(29-51)13-19-38)39-20-14-35(30-52)15-21-39/h5-27,31-32H,1-4H3
• InChIKey: MTZYKVJDYLICDZ-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 77.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile?

The IUPAC name of 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile (CID 122416635) is 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile.

What is the SMILES notation for 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile?

The canonical SMILES for 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile is CC(C)c1cc(N(c2ccccc2)c2ccc(C#N)cc2)c2ccc3c(C(C)C)cc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)c4ccc1c2c34.

What is the InChIKey of 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile?

The InChIKey is MTZYKVJDYLICDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N5/c1-31(2)44-26-46(53(36-8-6-5-7-9-36)37-16-10-33(28-50)11-17-37)42-24-22-41-45(32(3)4)27-47(43-25-23-40(44)48(42)49(41)43)54(38-18-12-34(29-51)13-19-38)39-20-14-35(30-52)15-21-39/h5-27,31-32H,1-4H3.

What are the key properties of 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile?

4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile has a molecular weight of 695.87 g/mol, XLogP of 13.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile is sourced from PubChem (CID 122416635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).