2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile

C66H40N4 — CID 144925966

About 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile

2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile (PubChem CID 144925966) has the molecular formula C66H40N4 and a molecular weight of 889.07 g/mol. Its IUPAC name is 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile
• PubChem CID: 144925966
• Molecular Formula: C66H40N4
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.33
• IUPAC Name: 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile
• SMILES: N#Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(C1=CC=C2C=CC3=C(N(c4cc#ccc4)c4c(C#N)cc(-c5ccccc5)cc4-c4ccccc4)C=CC4=C=C=C1C2C43)c1ccccc1
• InChI: InChI=1S/C66H40N4/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/h1-5,7-17,19-30,32-34,36-42,63-64H
• InChIKey: OFKRDKRFRWRLID-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile?

The IUPAC name of 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile (CID 144925966) is 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile.

What is the SMILES notation for 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile?

The canonical SMILES for 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile is N#Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(C1=CC=C2C=CC3=C(N(c4cc#ccc4)c4c(C#N)cc(-c5ccccc5)cc4-c4ccccc4)C=CC4=C=C=C1C2C43)c1ccccc1.

What is the InChIKey of 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile?

The InChIKey is OFKRDKRFRWRLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N4/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/h1-5,7-17,19-30,32-34,36-42,63-64H.

What are the key properties of 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile?

2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile has a molecular weight of 889.07 g/mol, XLogP of 15.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[6-(2-cyano-N-cyclohexa-1,5-dien-3-yn-1-yl-4,6-diphenylanilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile is sourced from PubChem (CID 144925966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).