4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline

C56H46N2 — CID 144777486

About 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline

4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline (PubChem CID 144777486) has the molecular formula C56H46N2 and a molecular weight of 747.00 g/mol. Its IUPAC name is 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline
• PubChem CID: 144777486
• Molecular Formula: C56H46N2
• Molecular Weight: 747.00 g/mol
• Exact Mass: 746.37
• IUPAC Name: 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline
• SMILES: CC1CC1c1cc(C2=CC=C(N(c3ccccc3)c3ccccc3)CC2)c2ccc3c4c(ccc1c24)C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)CC=3
• InChI: InChI=1S/C56H46N2/c1-38-36-52(38)54-37-53(40-24-30-47(31-25-40)58(44-18-10-4-11-19-44)45-20-12-5-13-21-45)50-33-27-41-26-32-48(49-34-35-51(54)56(50)55(41)49)39-22-28-46(29-23-39)57(42-14-6-2-7-15-42)43-16-8-3-9-17-43/h2-24,26-30,33-35,37-38,48,52H,25,31-32,36H2,1H3
• InChIKey: WABRRRROHCGNPQ-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.00
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline (CID 144777486) is 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline is CC1CC1c1cc(C2=CC=C(N(c3ccccc3)c3ccccc3)CC2)c2ccc3c4c(ccc1c24)C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)CC=3.

What is the InChIKey of 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline?

The InChIKey is WABRRRROHCGNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N2/c1-38-36-52(38)54-37-53(40-24-30-47(31-25-40)58(44-18-10-4-11-19-44)45-20-12-5-13-21-45)50-33-27-41-26-32-48(49-34-35-51(54)56(50)55(41)49)39-22-28-46(29-23-39)57(42-14-6-2-7-15-42)43-16-8-3-9-17-43/h2-24,26-30,33-35,37-38,48,52H,25,31-32,36H2,1H3.

What are the key properties of 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline?

4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline has a molecular weight of 747.00 g/mol, XLogP of 14.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2-methylcyclopropyl)-6-[4-(N-phenylanilino)cyclohexa-1,3-dien-1-yl]-1,2-dihydropyren-1-yl]-N,N-diphenylaniline is sourced from PubChem (CID 144777486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).