2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane

C68H50N4 — CID 144777516

About 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane

2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane (PubChem CID 144777516) has the molecular formula C68H50N4 and a molecular weight of 923.18 g/mol. Its IUPAC name is 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane.

Molecular Properties

• Compound Name: 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane
• PubChem CID: 144777516
• Molecular Formula: C68H50N4
• Molecular Weight: 923.18 g/mol
• Exact Mass: 922.40
• IUPAC Name: 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane
• SMILES: CC.N#Cc1cc(C2=CC=CCC2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C#N)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43
• InChI: InChI=1S/C66H44N4.C2H6/c67-43-53-39-51(45-19-7-1-8-20-45)41-59(47-23-11-3-12-24-47)65(53)69(55-27-15-5-16-28-55)61-37-33-49-32-36-58-62(38-34-50-31-35-57(61)63(49)64(50)58)70(56-29-17-6-18-30-56)66-54(44-68)40-52(46-21-9-2-10-22-46)42-60(66)48-25-13-4-14-26-48;1-2/h1-9,11-21,23-42H,10,22H2;1-2H3
• InChIKey: GXSNZPZPXPITGA-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.18
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane?

The IUPAC name of 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane (CID 144777516) is 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane.

What is the SMILES notation for 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane?

The canonical SMILES for 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane is CC.N#Cc1cc(C2=CC=CCC2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C#N)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43.

What is the InChIKey of 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane?

The InChIKey is GXSNZPZPXPITGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N4.C2H6/c67-43-53-39-51(45-19-7-1-8-20-45)41-59(47-23-11-3-12-24-47)65(53)69(55-27-15-5-16-28-55)61-37-33-49-32-36-58-62(38-34-50-31-35-57(61)63(49)64(50)58)70(56-29-17-6-18-30-56)66-54(44-68)40-52(46-21-9-2-10-22-46)42-60(66)48-25-13-4-14-26-48;1-2/h1-9,11-21,23-42H,10,22H2;1-2H3.

What are the key properties of 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane?

2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane has a molecular weight of 923.18 g/mol, XLogP of 19.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)pyren-1-yl]anilino)-5-cyclohexa-1,3-dien-1-yl-3-phenylbenzonitrile;ethane is sourced from PubChem (CID 144777516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).