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

C43H30N4 — CID 162775840

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

2-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 162775840) has the molecular formula C43H30N4 and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 162775840
• Molecular Formula: C43H30N4
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.25
• IUPAC Name: 2-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc2c1-c1ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc1C2(C)C
• InChI: InChI=1S/C43H30N4/c1-43(2)36-18-11-19-38(44-3)39(36)35-25-24-33(27-37(35)43)32-16-10-17-34(26-32)42-46-40(30-14-8-5-9-15-30)45-41(47-42)31-22-20-29(21-23-31)28-12-6-4-7-13-28/h4-27H,1-2H3
• InChIKey: CWAYZQKJSNIHFB-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	11.06
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-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 162775840) is 2-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is [C-]#[N+]c1cccc2c1-c1ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc1C2(C)C.

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

The InChIKey is CWAYZQKJSNIHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4/c1-43(2)36-18-11-19-38(44-3)39(36)35-25-24-33(27-37(35)43)32-16-10-17-34(26-32)42-46-40(30-14-8-5-9-15-30)45-41(47-42)31-22-20-29(21-23-31)28-12-6-4-7-13-28/h4-27H,1-2H3.

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

2-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 602.74 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162775840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).