4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

C51H35N3O2 — CID 142314031

About 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 142314031) has the molecular formula C51H35N3O2 and a molecular weight of 721.86 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 142314031
• Molecular Formula: C51H35N3O2
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.27
• IUPAC Name: 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: C=C/C=C(\C=C/C)n1c2ccc(-c3ccc4oc5c(-c6cccc7c6oc6ccccc67)nc(-c6ccccc6)nc5c4c3)cc2c2ccc(=C)/c(=C\C=C)c21
• InChI: InChI=1S/C51H35N3O2/c1-5-14-35(15-6-2)54-43-27-24-33(29-41(43)38-26-23-31(4)36(16-7-3)48(38)54)34-25-28-45-42(30-34)47-50(56-45)46(52-51(53-47)32-17-9-8-10-18-32)40-21-13-20-39-37-19-11-12-22-44(37)55-49(39)40/h5-30H,1,3-4H2,2H3/b15-6-,35-14+,36-16+
• InChIKey: LAUJULFTJTWBPP-NJWDXQCHSA-N
• XLogP: 12.36
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.86
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 142314031) is 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is C=C/C=C(\C=C/C)n1c2ccc(-c3ccc4oc5c(-c6cccc7c6oc6ccccc67)nc(-c6ccccc6)nc5c4c3)cc2c2ccc(=C)/c(=C\C=C)c21.

What is the InChIKey of 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is LAUJULFTJTWBPP-NJWDXQCHSA-N. The full InChI is InChI=1S/C51H35N3O2/c1-5-14-35(15-6-2)54-43-27-24-33(29-41(43)38-26-23-31(4)36(16-7-3)48(38)54)34-25-28-45-42(30-34)47-50(56-45)46(52-51(53-47)32-17-9-8-10-18-32)40-21-13-20-39-37-19-11-12-22-44(37)55-49(39)40/h5-30H,1,3-4H2,2H3/b15-6-,35-14+,36-16+.

What are the key properties of 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 721.86 g/mol, XLogP of 12.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-4-yl-8-[(8E)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methylidene-8-prop-2-enylidenecarbazol-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 142314031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).