N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline

C39H35IN2 — CID 143129602

About N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline

N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline (PubChem CID 143129602) has the molecular formula C39H35IN2 and a molecular weight of 658.63 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline.

Molecular Properties

• Compound Name: N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline
• PubChem CID: 143129602
• Molecular Formula: C39H35IN2
• Molecular Weight: 658.63 g/mol
• Exact Mass: 658.18
• IUPAC Name: N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline
• SMILES: Cc1cccc(N(c2ccc(-c3ccc(CCN(c4ccccc4)c4cccc(I)c4)cc3)cc2)C2C=CC=CC2)c1
• InChI: InChI=1S/C39H35IN2/c1-30-10-8-17-39(28-30)42(36-14-6-3-7-15-36)37-24-22-33(23-25-37)32-20-18-31(19-21-32)26-27-41(35-12-4-2-5-13-35)38-16-9-11-34(40)29-38/h2-14,16-25,28-29,36H,15,26-27H2,1H3
• InChIKey: KKAMTTDIUPKWCD-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.63
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline?

The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline (CID 143129602) is N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline.

What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline?

The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline is Cc1cccc(N(c2ccc(-c3ccc(CCN(c4ccccc4)c4cccc(I)c4)cc3)cc2)C2C=CC=CC2)c1.

What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline?

The InChIKey is KKAMTTDIUPKWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35IN2/c1-30-10-8-17-39(28-30)42(36-14-6-3-7-15-36)37-24-22-33(23-25-37)32-20-18-31(19-21-32)26-27-41(35-12-4-2-5-13-35)38-16-9-11-34(40)29-38/h2-14,16-25,28-29,36H,15,26-27H2,1H3.

What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline?

N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline has a molecular weight of 658.63 g/mol, XLogP of 10.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline is sourced from PubChem (CID 143129602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).