(2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine

C39H29N3 — CID 135199736

About (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine

(2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine (PubChem CID 135199736) has the molecular formula C39H29N3 and a molecular weight of 539.68 g/mol. Its IUPAC name is (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine
• PubChem CID: 135199736
• Molecular Formula: C39H29N3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.24
• IUPAC Name: (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine
• SMILES: [H]/N=C/C=C\C(=C)c1cccc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)c1
• InChI: InChI=1S/C39H29N3/c1-28(8-5-17-40)29-9-2-12-32(20-29)37-23-38(33-13-3-10-30(21-33)35-15-6-18-41-26-35)25-39(24-37)34-14-4-11-31(22-34)36-16-7-19-42-27-36/h2-27,40H,1H2/b8-5-,40-17+
• InChIKey: QWFJUNOMEQPRDU-DUWUKLMLSA-N
• XLogP: 10.03
• TPSA: 49.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine?

The IUPAC name of (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine (CID 135199736) is (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine.

What is the SMILES notation for (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine?

The canonical SMILES for (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine is [H]/N=C/C=C\C(=C)c1cccc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)c1.

What is the InChIKey of (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine?

The InChIKey is QWFJUNOMEQPRDU-DUWUKLMLSA-N. The full InChI is InChI=1S/C39H29N3/c1-28(8-5-17-40)29-9-2-12-32(20-29)37-23-38(33-13-3-10-30(21-33)35-15-6-18-41-26-35)25-39(24-37)34-14-4-11-31(22-34)36-16-7-19-42-27-36/h2-27,40H,1H2/b8-5-,40-17+.

What are the key properties of (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine?

(2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine has a molecular weight of 539.68 g/mol, XLogP of 10.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]penta-2,4-dien-1-imine is sourced from PubChem (CID 135199736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).