3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline

C38H38N2 — CID 70831058

About 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline

3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline (PubChem CID 70831058) has the molecular formula C38H38N2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline.

Molecular Properties

• Compound Name: 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline
• PubChem CID: 70831058
• Molecular Formula: C38H38N2
• Molecular Weight: 522.74 g/mol
• Exact Mass: 522.30
• IUPAC Name: 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline
• SMILES: Cc1cccc(N(c2ccccc2)c2ccc(C3CC=C(N(C4=CC=CC(C)C4)c4ccccc4)CC3)cc2)c1
• InChI: InChI=1S/C38H38N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-20,23-25,27,30,32H,21-22,26,28H2,1-2H3
• InChIKey: IPSIYARLWWUPNO-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.74
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline?

The IUPAC name of 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline (CID 70831058) is 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline.

What is the SMILES notation for 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline?

The canonical SMILES for 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline is Cc1cccc(N(c2ccccc2)c2ccc(C3CC=C(N(C4=CC=CC(C)C4)c4ccccc4)CC3)cc2)c1.

What is the InChIKey of 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline?

The InChIKey is IPSIYARLWWUPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-20,23-25,27,30,32H,21-22,26,28H2,1-2H3.

What are the key properties of 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline?

3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline has a molecular weight of 522.74 g/mol, XLogP of 10.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline is sourced from PubChem (CID 70831058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).