6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol

C57H36N4O6 — CID 174169382

About 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol

6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol (PubChem CID 174169382) has the molecular formula C57H36N4O6 and a molecular weight of 872.94 g/mol. Its IUPAC name is 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 174169382
• Molecular Formula: C57H36N4O6
• Molecular Weight: 872.94 g/mol
• Exact Mass: 872.26
• IUPAC Name: 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc4c3oc3cc(-c5ccccc5)cc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)c34)n2)c(O)c1O
• InChI: InChI=1S/C57H36N4O6/c62-49-48(50(63)52(65)53(66)51(49)64)57-59-55(35-21-11-4-12-22-35)58-56(60-57)42-29-37(33-17-7-2-8-18-33)28-41-47-45(30-38(31-46(47)67-54(41)42)34-19-9-3-10-20-34)61-43-24-14-13-23-39(43)40-27-36(25-26-44(40)61)32-15-5-1-6-16-32/h1-31,62-66H
• InChIKey: JNAWTVJCXVSCBX-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 157.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.94
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol (CID 174169382) is 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccccc4)cc4c3oc3cc(-c5ccccc5)cc(-n5c6ccccc6c6cc(-c7ccccc7)ccc65)c34)n2)c(O)c1O.

What is the InChIKey of 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is JNAWTVJCXVSCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O6/c62-49-48(50(63)52(65)53(66)51(49)64)57-59-55(35-21-11-4-12-22-35)58-56(60-57)42-29-37(33-17-7-2-8-18-33)28-41-47-45(30-38(31-46(47)67-54(41)42)34-19-9-3-10-20-34)61-43-24-14-13-23-39(43)40-27-36(25-26-44(40)61)32-15-5-1-6-16-32/h1-31,62-66H.

What are the key properties of 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol?

6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 872.94 g/mol, XLogP of 13.40, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2,7-diphenyl-9-(3-phenylcarbazol-9-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 174169382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).