4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

C58H39N3O — CID 168784432

About 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine

4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 168784432) has the molecular formula C58H39N3O and a molecular weight of 793.97 g/mol. Its IUPAC name is 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 168784432
• Molecular Formula: C58H39N3O
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.31
• IUPAC Name: 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: C=C/C=C(\C=C)c1cc(-c2nc(-c3ccccc3)nc3c2oc2ccccc23)cc(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C58H39N3O/c1-3-19-38(4-2)47-36-45(54-57-55(46-28-17-18-29-53(46)62-57)60-58(59-54)42-26-15-8-16-27-42)37-48(41-24-13-7-14-25-41)56(47)61-51-32-30-43(39-20-9-5-10-21-39)34-49(51)50-35-44(31-33-52(50)61)40-22-11-6-12-23-40/h3-37H,1-2H2/b38-19+
• InChIKey: JBNDPLDBGSCIJV-OEPDXVHDSA-N
• XLogP: 15.56
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	15.56
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 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 168784432) is 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is C=C/C=C(\C=C)c1cc(-c2nc(-c3ccccc3)nc3c2oc2ccccc23)cc(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is JBNDPLDBGSCIJV-OEPDXVHDSA-N. The full InChI is InChI=1S/C58H39N3O/c1-3-19-38(4-2)47-36-45(54-57-55(46-28-17-18-29-53(46)62-57)60-58(59-54)42-26-15-8-16-27-42)37-48(41-24-13-7-14-25-41)56(47)61-51-32-30-43(39-20-9-5-10-21-39)34-49(51)50-35-44(31-33-52(50)61)40-22-11-6-12-23-40/h3-37H,1-2H2/b38-19+.

What are the key properties of 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?

4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 793.97 g/mol, XLogP of 15.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 168784432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).