6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine

C51H33N5O — CID 162479864

About 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine

6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 162479864) has the molecular formula C51H33N5O and a molecular weight of 731.86 g/mol. Its IUPAC name is 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 162479864
• Molecular Formula: C51H33N5O
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.27
• IUPAC Name: 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(-c3nc(-c4ccc5oc6ncccc6c5c4)nc(-n4c5ccccc5c5ccccc54)n3)cc2)cc1
• InChI: InChI=1S/C51H33N5O/c1-4-15-36(16-5-1)51(37-17-6-2-7-18-37,38-19-8-3-9-20-38)39-29-26-34(27-30-39)47-53-48(35-28-31-46-43(33-35)42-23-14-32-52-49(42)57-46)55-50(54-47)56-44-24-12-10-21-40(44)41-22-11-13-25-45(41)56/h1-33H
• InChIKey: OTBQKPKUJZMXMJ-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 162479864) is 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine is c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(-c3nc(-c4ccc5oc6ncccc6c5c4)nc(-n4c5ccccc5c5ccccc54)n3)cc2)cc1.

What is the InChIKey of 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is OTBQKPKUJZMXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5O/c1-4-15-36(16-5-1)51(37-17-6-2-7-18-37,38-19-8-3-9-20-38)39-29-26-34(27-30-39)47-53-48(35-28-31-46-43(33-35)42-23-14-32-52-49(42)57-46)55-50(54-47)56-44-24-12-10-21-40(44)41-22-11-13-25-45(41)56/h1-33H.

What are the key properties of 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine?

6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 731.86 g/mol, XLogP of 11.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-carbazol-9-yl-6-(4-tritylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 162479864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).