4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline

C47H38N4 — CID 89044983

About 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline

4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline (PubChem CID 89044983) has the molecular formula C47H38N4 and a molecular weight of 658.85 g/mol. Its IUPAC name is 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline
• PubChem CID: 89044983
• Molecular Formula: C47H38N4
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.31
• IUPAC Name: 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline
• SMILES: C=C(/C=C\C=C/C)N(c1ccccc1)c1ccc(-c2cncc(-c3cncc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)c2)cc1
• InChI: InChI=1S/C47H38N4/c1-3-4-8-15-36(2)50(43-16-9-5-10-17-43)46-26-22-37(23-27-46)39-30-41(34-48-32-39)42-31-40(33-49-35-42)38-24-28-47(29-25-38)51(44-18-11-6-12-19-44)45-20-13-7-14-21-45/h3-35H,2H2,1H3/b4-3-,15-8-
• InChIKey: XMIPGQRRHSHXED-NHIILQCBSA-N
• XLogP: 12.73
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline?

The IUPAC name of 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline (CID 89044983) is 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline is C=C(/C=C\C=C/C)N(c1ccccc1)c1ccc(-c2cncc(-c3cncc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)c2)cc1.

What is the InChIKey of 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline?

The InChIKey is XMIPGQRRHSHXED-NHIILQCBSA-N. The full InChI is InChI=1S/C47H38N4/c1-3-4-8-15-36(2)50(43-16-9-5-10-17-43)46-26-22-37(23-27-46)39-30-41(34-48-32-39)42-31-40(33-49-35-42)38-24-28-47(29-25-38)51(44-18-11-6-12-19-44)45-20-13-7-14-21-45/h3-35H,2H2,1H3/b4-3-,15-8-.

What are the key properties of 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline?

4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline has a molecular weight of 658.85 g/mol, XLogP of 12.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[4-(N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anilino)phenyl]-3-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline is sourced from PubChem (CID 89044983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).