3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline

C40H33N3 — CID 156870710

About 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline

3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 156870710) has the molecular formula C40H33N3 and a molecular weight of 555.73 g/mol. Its IUPAC name is 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 156870710
• Molecular Formula: C40H33N3
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.27
• IUPAC Name: 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline
• SMILES: C=C/C(=C\C)c1ccnc(-c2cccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cc(C)ccn4)c3)c2)c1
• InChI: InChI=1S/C40H33N3/c1-4-30(5-2)33-22-24-42-40(28-33)35-14-10-16-38(27-35)43(36-19-17-32(18-20-36)31-11-7-6-8-12-31)37-15-9-13-34(26-37)39-25-29(3)21-23-41-39/h4-28H,1H2,2-3H3/b30-5+
• InChIKey: AXHXSWPYJYRRSG-NZRVNVCISA-N
• XLogP: 10.85
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline (CID 156870710) is 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline is C=C/C(=C\C)c1ccnc(-c2cccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4cc(C)ccn4)c3)c2)c1.

What is the InChIKey of 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline?

The InChIKey is AXHXSWPYJYRRSG-NZRVNVCISA-N. The full InChI is InChI=1S/C40H33N3/c1-4-30(5-2)33-22-24-42-40(28-33)35-14-10-16-38(27-35)43(36-19-17-32(18-20-36)31-11-7-6-8-12-31)37-15-9-13-34(26-37)39-25-29(3)21-23-41-39/h4-28H,1H2,2-3H3/b30-5+.

What are the key properties of 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline?

3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 555.73 g/mol, XLogP of 10.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methyl-2-pyridinyl)-N-[3-[4-[(3E)-penta-1,3-dien-3-yl]-2-pyridinyl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 156870710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).