9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole

C53H34N4 — CID 155087293

About 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole

9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole (PubChem CID 155087293) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 155087293
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5c(cc4-c4ccccc4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C53H34N4/c1-4-16-35(17-5-1)36-28-30-39(31-29-36)52-54-51(38-20-8-3-9-21-38)55-53(56-52)47-34-50-46(33-45(47)37-18-6-2-7-19-37)44-26-14-15-27-48(44)57(50)49-32-40-22-10-11-23-41(40)42-24-12-13-25-43(42)49/h1-34H
• InChIKey: XFWCSCQVMWZVCL-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole (CID 155087293) is 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5c(cc4-c4ccccc4)c4ccccc4n5-c4cc5ccccc5c5ccccc45)n3)cc2)cc1.

What is the InChIKey of 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole?

The InChIKey is XFWCSCQVMWZVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-4-16-35(17-5-1)36-28-30-39(31-29-36)52-54-51(38-20-8-3-9-21-38)55-53(56-52)47-34-50-46(33-45(47)37-18-6-2-7-19-37)44-26-14-15-27-48(44)57(50)49-32-40-22-10-11-23-41(40)42-24-12-13-25-43(42)49/h1-34H.

What are the key properties of 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole?

9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenanthren-9-yl-3-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 155087293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).