2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine

C58H37N3 — CID 122416420

About 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine

2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 122416420) has the molecular formula C58H37N3 and a molecular weight of 775.96 g/mol. Its IUPAC name is 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 122416420
• Molecular Formula: C58H37N3
• Molecular Weight: 775.96 g/mol
• Exact Mass: 775.30
• IUPAC Name: 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc(-c5nc(-c6cccc7ccccc67)nc(-c6cc7ccccc7c7ccccc67)n5)cc4)cc32)cc1
• InChI: InChI=1S/C58H37N3/c1-3-19-43(20-4-1)58(44-21-5-2-6-22-44)53-29-14-13-27-49(53)50-35-34-41(37-54(50)58)38-30-32-40(33-31-38)55-59-56(51-28-15-18-39-16-7-9-23-45(39)51)61-57(60-55)52-36-42-17-8-10-24-46(42)47-25-11-12-26-48(47)52/h1-37H
• InChIKey: KGPSVGRMGSPKNO-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine (CID 122416420) is 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

The canonical SMILES for 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc(-c5nc(-c6cccc7ccccc67)nc(-c6cc7ccccc7c7ccccc67)n5)cc4)cc32)cc1.

What is the InChIKey of 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

The InChIKey is KGPSVGRMGSPKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3/c1-3-19-43(20-4-1)58(44-21-5-2-6-22-44)53-29-14-13-27-49(53)50-35-34-41(37-54(50)58)38-30-32-40(33-31-38)55-59-56(51-28-15-18-39-16-7-9-23-45(39)51)61-57(60-55)52-36-42-17-8-10-24-46(42)47-25-11-12-26-48(47)52/h1-37H.

What are the key properties of 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine?

2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 775.96 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 122416420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).