2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C₄₉H₃₄N₄ — CID 162775812

About 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 162775812) has the molecular formula C₄₉H₃₄N₄ and a molecular weight of 678.84 g/mol. Its IUPAC name is 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 162775812
• Molecular Formula: C₄₉H₃₄N₄
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.28
• IUPAC Name: 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc2c1-c1ccc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)c3)cc1C2(C)C
• InChI: InChI=1S/C49H34N4/c1-49(2)42-21-12-22-44(50-3)45(42)41-28-27-39(31-43(41)49)38-19-10-17-36(29-38)33-23-25-35(26-24-33)47-51-46(34-15-8-5-9-16-34)52-48(53-47)40-20-11-18-37(30-40)32-13-6-4-7-14-32/h4-31H,1-2H3
• InChIKey: OMFAXJKFNZRZCL-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 162775812) is 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1cccc2c1-c1ccc(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)c3)cc1C2(C)C.

What is the InChIKey of 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is OMFAXJKFNZRZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-49(2)42-21-12-22-44(50-3)45(42)41-28-27-39(31-43(41)49)38-19-10-17-36(29-38)33-23-25-35(26-24-33)47-51-46(34-15-8-5-9-16-34)52-48(53-47)40-20-11-18-37(30-40)32-13-6-4-7-14-32/h4-31H,1-2H3.

What are the key properties of 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?

2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 678.84 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162775812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162775812 — identifiers, structure, computed properties (public domain)

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