5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole

C61H36N4O — CID 166699413

About 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole

5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole (PubChem CID 166699413) has the molecular formula C61H36N4O and a molecular weight of 840.99 g/mol. Its IUPAC name is 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
• PubChem CID: 166699413
• Molecular Formula: C61H36N4O
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.29
• IUPAC Name: 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)c5c4oc4c6ccccc6ccc45)n3)c2)cc1
• InChI: InChI=1S/C61H36N4O/c1-2-13-37(14-3-1)40-19-12-20-44(33-40)59-62-60(45-28-29-47-43(34-45)26-25-38-15-6-8-21-46(38)47)64-61(63-59)51-31-32-54(56-50-30-27-39-16-7-9-22-48(39)57(50)66-58(51)56)65-53-24-11-10-23-49(53)52-35-41-17-4-5-18-42(41)36-55(52)65/h1-36H
• InChIKey: LQRQIYJOSOWUHZ-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole?

The IUPAC name of 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole (CID 166699413) is 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole?

The canonical SMILES for 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole is c1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)c5c4oc4c6ccccc6ccc45)n3)c2)cc1.

What is the InChIKey of 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole?

The InChIKey is LQRQIYJOSOWUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4O/c1-2-13-37(14-3-1)40-19-12-20-44(33-40)59-62-60(45-28-29-47-43(34-45)26-25-38-15-6-8-21-46(38)47)64-61(63-59)51-31-32-54(56-50-30-27-39-16-7-9-22-48(39)57(50)66-58(51)56)65-53-24-11-10-23-49(53)52-35-41-17-4-5-18-42(41)36-55(52)65/h1-36H.

What are the key properties of 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole?

5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole has a molecular weight of 840.99 g/mol, XLogP of 16.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole is sourced from PubChem (CID 166699413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).