N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline

C49H45N — CID 167232359

About N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline

N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline (PubChem CID 167232359) has the molecular formula C49H45N and a molecular weight of 647.91 g/mol. Its IUPAC name is N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline.

Molecular Properties

• Compound Name: N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline
• PubChem CID: 167232359
• Molecular Formula: C49H45N
• Molecular Weight: 647.91 g/mol
• Exact Mass: 647.36
• IUPAC Name: N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline
• SMILES: C=C/C(=C\C(=C)N(c1ccc(-c2ccccc2)cc1)C1C=CC(C2C=CC=CC2)=CC1)C(C)(C)c1cccc2ccc(-c3ccccc3)cc12
• InChI: InChI=1S/C49H45N/c1-5-44(49(3,4)48-23-15-22-42-24-25-43(35-47(42)48)39-20-13-8-14-21-39)34-36(2)50(45-30-26-40(27-31-45)37-16-9-6-10-17-37)46-32-28-41(29-33-46)38-18-11-7-12-19-38/h5-18,20-32,34-35,38,46H,1-2,19,33H2,3-4H3/b44-34+
• InChIKey: VVQLCLFAURDVIJ-WTCPEQCQSA-N
• XLogP: 12.97
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.91
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline?

The IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline (CID 167232359) is N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline.

What is the SMILES notation for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline?

The canonical SMILES for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline is C=C/C(=C\C(=C)N(c1ccc(-c2ccccc2)cc1)C1C=CC(C2C=CC=CC2)=CC1)C(C)(C)c1cccc2ccc(-c3ccccc3)cc12.

What is the InChIKey of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline?

The InChIKey is VVQLCLFAURDVIJ-WTCPEQCQSA-N. The full InChI is InChI=1S/C49H45N/c1-5-44(49(3,4)48-23-15-22-42-24-25-43(35-47(42)48)39-20-13-8-14-21-39)34-36(2)50(45-30-26-40(27-31-45)37-16-9-6-10-17-37)46-32-28-41(29-33-46)38-18-11-7-12-19-38/h5-18,20-32,34-35,38,46H,1-2,19,33H2,3-4H3/b44-34+.

What are the key properties of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline?

N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline has a molecular weight of 647.91 g/mol, XLogP of 12.97, 10 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)-4-phenyl-N-[(3E)-4-[2-(7-phenylnaphthalen-1-yl)propan-2-yl]hexa-1,3,5-trien-2-yl]aniline is sourced from PubChem (CID 167232359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).