3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine

C43H32N2O2 — CID 121443074

About 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine

3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine (PubChem CID 121443074) has the molecular formula C43H32N2O2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine
• PubChem CID: 121443074
• Molecular Formula: C43H32N2O2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.25
• IUPAC Name: 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine
• SMILES: C=C(/C=C\C=C1/COc2ccccc21)c1ccc2c(c1)COCc1ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc1-2
• InChI: InChI=1S/C43H32N2O2/c1-29(7-4-8-34-28-47-43-12-3-2-11-41(34)43)30-15-16-40-39(19-30)27-46-26-35-14-13-31(23-42(35)40)36-20-37(32-9-5-17-44-24-32)22-38(21-36)33-10-6-18-45-25-33/h2-25H,1,26-28H2/b7-4-,34-8+
• InChIKey: INBXCGYUHLNCPR-SLHPGOJNSA-N
• XLogP: 10.22
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	10.22
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 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?

The IUPAC name of 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine (CID 121443074) is 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine.

What is the SMILES notation for 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?

The canonical SMILES for 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine is C=C(/C=C\C=C1/COc2ccccc21)c1ccc2c(c1)COCc1ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc1-2.

What is the InChIKey of 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?

The InChIKey is INBXCGYUHLNCPR-SLHPGOJNSA-N. The full InChI is InChI=1S/C43H32N2O2/c1-29(7-4-8-34-28-47-43-12-3-2-11-41(34)43)30-15-16-40-39(19-30)27-46-26-35-14-13-31(23-42(35)40)36-20-37(32-9-5-17-44-24-32)22-38(21-36)33-10-6-18-45-25-33/h2-25H,1,26-28H2/b7-4-,34-8+.

What are the key properties of 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine?

3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 608.74 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[(3Z,5Z)-5-(1-benzofuran-3-ylidene)penta-1,3-dien-2-yl]-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 121443074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).