2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

C52H36N4O — CID 167152146

About 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 167152146) has the molecular formula C52H36N4O and a molecular weight of 732.89 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 167152146
• Molecular Formula: C52H36N4O
• Molecular Weight: 732.89 g/mol
• Exact Mass: 732.29
• IUPAC Name: 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: C=C/C=C(\C=C/C)c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc(-n3c4ccccc4c4ccc(-c5cccc6c5oc5ccccc56)cc43)c2)n1
• InChI: InChI=1S/C52H36N4O/c1-3-15-35(16-4-2)50-53-51(38-20-12-19-36(31-38)34-17-6-5-7-18-34)55-52(54-50)39-21-13-22-40(32-39)56-46-27-10-8-23-42(46)43-30-29-37(33-47(43)56)41-25-14-26-45-44-24-9-11-28-48(44)57-49(41)45/h3-33H,1H2,2H3/b16-4-,35-15+
• InChIKey: NOKQBMSHIXXHQG-OZEJQTHSSA-N
• XLogP: 13.68
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.89
LogP ≤ 5	13.68
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 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 167152146) is 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is C=C/C=C(\C=C/C)c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc(-n3c4ccccc4c4ccc(-c5cccc6c5oc5ccccc56)cc43)c2)n1.

What is the InChIKey of 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is NOKQBMSHIXXHQG-OZEJQTHSSA-N. The full InChI is InChI=1S/C52H36N4O/c1-3-15-35(16-4-2)50-53-51(38-20-12-19-36(31-38)34-17-6-5-7-18-34)55-52(54-50)39-21-13-22-40(32-39)56-46-27-10-8-23-42(46)43-30-29-37(33-47(43)56)41-25-14-26-45-44-24-9-11-28-48(44)57-49(41)45/h3-33H,1H2,2H3/b16-4-,35-15+.

What are the key properties of 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 732.89 g/mol, XLogP of 13.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 167152146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).