3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile

C66H44N4 — CID 59357713

About 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile

3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile (PubChem CID 59357713) has the molecular formula C66H44N4 and a molecular weight of 893.11 g/mol. Its IUPAC name is 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile.

Molecular Properties

• Compound Name: 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile
• PubChem CID: 59357713
• Molecular Formula: C66H44N4
• Molecular Weight: 893.11 g/mol
• Exact Mass: 892.36
• IUPAC Name: 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile
• SMILES: [C-]#[N+]c1cccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2cccc(C#N)c2)c2ccc(-c3ccccc3)cc2-c2ccccc2)C=C4)c2ccc(-c3ccccc3)cc2-c2ccccc2)c1
• InChI: InChI=1S/C66H44N4/c1-68-54-25-15-27-56(43-54)70(64-39-33-53(47-19-8-3-9-20-47)42-60(64)49-23-12-5-13-24-49)62-37-31-51-28-34-57-61(36-30-50-29-35-58(62)66(51)65(50)57)69(55-26-14-16-45(40-55)44-67)63-38-32-52(46-17-6-2-7-18-46)41-59(63)48-21-10-4-11-22-48/h2-43,61,66H
• InChIKey: WGSWRGODXXZAGD-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.11
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile?

The IUPAC name of 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile (CID 59357713) is 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile.

What is the SMILES notation for 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile?

The canonical SMILES for 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile is [C-]#[N+]c1cccc(N(C2=C3C=CC4=C5C(=CC=C(C=C2)C35)C(N(c2cccc(C#N)c2)c2ccc(-c3ccccc3)cc2-c2ccccc2)C=C4)c2ccc(-c3ccccc3)cc2-c2ccccc2)c1.

What is the InChIKey of 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile?

The InChIKey is WGSWRGODXXZAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N4/c1-68-54-25-15-27-56(43-54)70(64-39-33-53(47-19-8-3-9-20-47)42-60(64)49-23-12-5-13-24-49)62-37-31-51-28-34-57-61(36-30-50-29-35-58(62)66(51)65(50)57)69(55-26-14-16-45(40-55)44-67)63-38-32-52(46-17-6-2-7-18-46)41-59(63)48-21-10-4-11-22-48/h2-43,61,66H.

What are the key properties of 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile?

3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile has a molecular weight of 893.11 g/mol, XLogP of 16.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile is sourced from PubChem (CID 59357713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).