N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline

C44H39N — CID 145377407

About N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline

N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline (PubChem CID 145377407) has the molecular formula C44H39N and a molecular weight of 581.80 g/mol. Its IUPAC name is N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline.

Molecular Properties

• Compound Name: N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline
• PubChem CID: 145377407
• Molecular Formula: C44H39N
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.31
• IUPAC Name: N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline
• SMILES: Cc1ccccc1-c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)C3C=CC(C4C=CC=CC4)=CC3)cc2)c1C
• InChI: InChI=1S/C44H39N/c1-32-12-9-10-17-42(32)44-19-11-18-43(33(44)2)38-24-30-41(31-25-38)45(39-26-20-36(21-27-39)34-13-5-3-6-14-34)40-28-22-37(23-29-40)35-15-7-4-8-16-35/h3-15,17-28,30-31,35,40H,16,29H2,1-2H3
• InChIKey: DSIGNNAGCZFELB-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline?

The IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline (CID 145377407) is N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline.

What is the SMILES notation for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline?

The canonical SMILES for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline is Cc1ccccc1-c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)C3C=CC(C4C=CC=CC4)=CC3)cc2)c1C.

What is the InChIKey of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline?

The InChIKey is DSIGNNAGCZFELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N/c1-32-12-9-10-17-42(32)44-19-11-18-43(33(44)2)38-24-30-41(31-25-38)45(39-26-20-36(21-27-39)34-13-5-3-6-14-34)40-28-22-37(23-29-40)35-15-7-4-8-16-35/h3-15,17-28,30-31,35,40H,16,29H2,1-2H3.

What are the key properties of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline?

N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline has a molecular weight of 581.80 g/mol, XLogP of 11.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]-4-phenylaniline is sourced from PubChem (CID 145377407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).