N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine

C50H46N2 — CID 135129503

About N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine

N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine (PubChem CID 135129503) has the molecular formula C50H46N2 and a molecular weight of 674.93 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine.

Molecular Properties

• Compound Name: N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine
• PubChem CID: 135129503
• Molecular Formula: C50H46N2
• Molecular Weight: 674.93 g/mol
• Exact Mass: 674.37
• IUPAC Name: N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine
• SMILES: Cc1ccccc1N(C1=CC=CCC1)C1C=CC(c2ccc(N(C3=CC=C(c4ccccc4)CC3)c3ccc(-c4ccccc4)cc3)cc2)=CCC1
• InChI: InChI=1S/C50H46N2/c1-38-14-11-12-23-50(38)52(45-20-9-4-10-21-45)46-22-13-19-41(24-31-46)44-29-36-49(37-30-44)51(47-32-25-42(26-33-47)39-15-5-2-6-16-39)48-34-27-43(28-35-48)40-17-7-3-8-18-40/h2-9,11-12,14-20,23-27,29-34,36-37,46H,10,13,21-22,28,35H2,1H3
• InChIKey: QRHGDWGIHCWONV-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.93
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine?

The IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine (CID 135129503) is N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine.

What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine?

The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine is Cc1ccccc1N(C1=CC=CCC1)C1C=CC(c2ccc(N(C3=CC=C(c4ccccc4)CC3)c3ccc(-c4ccccc4)cc3)cc2)=CCC1.

What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine?

The InChIKey is QRHGDWGIHCWONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N2/c1-38-14-11-12-23-50(38)52(45-20-9-4-10-21-45)46-22-13-19-41(24-31-46)44-29-36-49(37-30-44)51(47-32-25-42(26-33-47)39-15-5-2-6-16-39)48-34-27-43(28-35-48)40-17-7-3-8-18-40/h2-9,11-12,14-20,23-27,29-34,36-37,46H,10,13,21-22,28,35H2,1H3.

What are the key properties of N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine?

N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine has a molecular weight of 674.93 g/mol, XLogP of 13.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,3-dien-1-yl-N-(2-methylphenyl)-4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)anilino)phenyl]cyclohepta-2,4-dien-1-amine is sourced from PubChem (CID 135129503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).