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

C62H41N5O — CID 155179848

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

3-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 155179848) has the molecular formula C62H41N5O and a molecular weight of 872.04 g/mol. Its IUPAC name is 3-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine
• PubChem CID: 155179848
• Molecular Formula: C62H41N5O
• Molecular Weight: 872.04 g/mol
• Exact Mass: 871.33
• IUPAC Name: 3-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine
• SMILES: C=C/C=C(\C=C)c1cc(-c2nc(-c3ccccc3)nc(-c3cnc4c(c3)oc3ccccc34)n2)cc(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C62H41N5O/c1-3-19-40(4-2)50-36-47(61-64-60(44-26-15-8-16-27-44)65-62(66-61)48-38-57-58(63-39-48)49-28-17-18-29-56(49)68-57)37-51(43-24-13-7-14-25-43)59(50)67-54-32-30-45(41-20-9-5-10-21-41)34-52(54)53-35-46(31-33-55(53)67)42-22-11-6-12-23-42/h3-39H,1-2H2/b40-19+
• InChIKey: NANKHTQDAFSFCQ-XLDFTUSDSA-N
• XLogP: 16.02
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.04
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine?

The IUPAC name of 3-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine (CID 155179848) is 3-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine.

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

The canonical SMILES for 3-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine is C=C/C=C(\C=C)c1cc(-c2nc(-c3ccccc3)nc(-c3cnc4c(c3)oc3ccccc34)n2)cc(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

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

The InChIKey is NANKHTQDAFSFCQ-XLDFTUSDSA-N. The full InChI is InChI=1S/C62H41N5O/c1-3-19-40(4-2)50-36-47(61-64-60(44-26-15-8-16-27-44)65-62(66-61)48-38-57-58(63-39-48)49-28-17-18-29-56(49)68-57)37-51(43-24-13-7-14-25-43)59(50)67-54-32-30-45(41-20-9-5-10-21-41)34-52(54)53-35-46(31-33-55(53)67)42-22-11-6-12-23-42/h3-39H,1-2H2/b40-19+.

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

3-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 872.04 g/mol, XLogP of 16.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 155179848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).