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

C53H34N4 — CID 170659105

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

9-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole (PubChem CID 170659105) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 9-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
• PubChem CID: 170659105
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 9-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccc(-c5ccccc5)cc4-n4c5ccccc5c5ccccc54)n3)c2)cc1
• InChI: InChI=1S/C53H34N4/c1-3-14-35(15-4-1)38-19-13-20-41(32-38)51-54-52(42-29-30-44-40(33-42)27-26-37-18-7-8-21-43(37)44)56-53(55-51)47-31-28-39(36-16-5-2-6-17-36)34-50(47)57-48-24-11-9-22-45(48)46-23-10-12-25-49(46)57/h1-34H
• InChIKey: RHEOCEZJUGEXTJ-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-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole?

The IUPAC name of 9-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole (CID 170659105) is 9-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole.

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

The canonical SMILES for 9-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole is c1ccc(-c2cccc(-c3nc(-c4ccc5c(ccc6ccccc65)c4)nc(-c4ccc(-c5ccccc5)cc4-n4c5ccccc5c5ccccc54)n3)c2)cc1.

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

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

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

9-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]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-[2-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole is sourced from PubChem (CID 170659105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).