9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole

C44H31NO2 — CID 166647590

About 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole

9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole (PubChem CID 166647590) has the molecular formula C44H31NO2 and a molecular weight of 605.74 g/mol. Its IUPAC name is 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole
• PubChem CID: 166647590
• Molecular Formula: C44H31NO2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.24
• IUPAC Name: 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole
• SMILES: C/C=C\C(C)=C/c1coc2ccc(-c3cccc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)c3)cc12
• InChI: InChI=1S/C44H31NO2/c1-3-9-28(2)22-33-27-46-42-19-16-31(24-37(33)42)29-10-8-11-30(23-29)32-17-20-43-38(25-32)39-26-34(18-21-44(39)47-43)45-40-14-6-4-12-35(40)36-13-5-7-15-41(36)45/h3-27H,1-2H3/b9-3-,28-22-
• InChIKey: RLNSTCFIUBPEOG-FFXQPXPYSA-N
• XLogP: 12.74
• TPSA: 31.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	12.74
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 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole?

The IUPAC name of 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole (CID 166647590) is 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole.

What is the SMILES notation for 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole?

The canonical SMILES for 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole is C/C=C\C(C)=C/c1coc2ccc(-c3cccc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)c3)cc12.

What is the InChIKey of 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole?

The InChIKey is RLNSTCFIUBPEOG-FFXQPXPYSA-N. The full InChI is InChI=1S/C44H31NO2/c1-3-9-28(2)22-33-27-46-42-19-16-31(24-37(33)42)29-10-8-11-30(23-29)32-17-20-43-38(25-32)39-26-34(18-21-44(39)47-43)45-40-14-6-4-12-35(40)36-13-5-7-15-41(36)45/h3-27H,1-2H3/b9-3-,28-22-.

What are the key properties of 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole?

9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole has a molecular weight of 605.74 g/mol, XLogP of 12.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-[3-[3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1-benzofuran-5-yl]phenyl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 166647590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).