9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole

C51H32N4 — CID 177283383

About 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole

9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole (PubChem CID 177283383) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 177283383
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
• SMILES: c1ccc(-c2cccc3cccc(-c4cccc(-c5nc(-c6cc7ccccc7c7ccccc67)nc(-n6c7ccccc7c7ccccc76)n5)c4)c23)cc1
• InChI: InChI=1S/C51H32N4/c1-2-15-33(16-3-1)39-27-13-18-34-19-14-28-40(48(34)39)35-20-12-21-37(31-35)49-52-50(45-32-36-17-4-5-22-38(36)41-23-6-7-24-42(41)45)54-51(53-49)55-46-29-10-8-25-43(46)44-26-9-11-30-47(44)55/h1-32H
• InChIKey: MZHHUEFMOHXBMY-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.10
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-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole (CID 177283383) is 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole is c1ccc(-c2cccc3cccc(-c4cccc(-c5nc(-c6cc7ccccc7c7ccccc67)nc(-n6c7ccccc7c7ccccc76)n5)c4)c23)cc1.

What is the InChIKey of 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

The InChIKey is MZHHUEFMOHXBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-2-15-33(16-3-1)39-27-13-18-34-19-14-28-40(48(34)39)35-20-12-21-37(31-35)49-52-50(45-32-36-17-4-5-22-38(36)41-23-6-7-24-42(41)45)54-51(53-49)55-46-29-10-8-25-43(46)44-26-9-11-30-47(44)55/h1-32H.

What are the key properties of 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole?

9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole has a molecular weight of 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-phenanthren-9-yl-6-[3-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 177283383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).