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

C45H30N4 — CID 162775838

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

2-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine (PubChem CID 162775838) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
• PubChem CID: 162775838
• Molecular Formula: C45H30N4
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.25
• IUPAC Name: 2-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
• SMILES: [C-]#[N+]c1cccc2c1-c1cc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)ccc1C2(C)C
• InChI: InChI=1S/C45H30N4/c1-45(2)38-24-23-34(27-37(38)41-39(45)13-8-14-40(41)46-3)30-15-19-31(20-16-30)42-47-43(35-21-17-28-9-4-6-11-32(28)25-35)49-44(48-42)36-22-18-29-10-5-7-12-33(29)26-36/h4-27H,1-2H3
• InChIKey: KWNUISGFCCTCGX-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	11.70
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-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?

The IUPAC name of 2-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine (CID 162775838) is 2-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine is [C-]#[N+]c1cccc2c1-c1cc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)ccc1C2(C)C.

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

The InChIKey is KWNUISGFCCTCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-45(2)38-24-23-34(27-37(38)41-39(45)13-8-14-40(41)46-3)30-15-19-31(20-16-30)42-47-43(35-21-17-28-9-4-6-11-32(28)25-35)49-44(48-42)36-22-18-29-10-5-7-12-33(29)26-36/h4-27H,1-2H3.

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

2-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine has a molecular weight of 626.76 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-isocyano-9,9-dimethylfluoren-3-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 162775838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).