3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole

C52H31N5 — CID 123531469

About 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole

3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole (PubChem CID 123531469) has the molecular formula C52H31N5 and a molecular weight of 725.86 g/mol. Its IUPAC name is 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole
• PubChem CID: 123531469
• Molecular Formula: C52H31N5
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.26
• IUPAC Name: 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)ccc1n2-c1ccc2ccccc2c1
• InChI: InChI=1S/C52H31N5/c1-53-44-24-27-49-47(32-44)46-31-41(23-26-48(46)57(49)45-25-22-35-10-4-7-13-40(35)30-45)36-14-18-37(19-15-36)50-54-51(42-20-16-33-8-2-5-11-38(33)28-42)56-52(55-50)43-21-17-34-9-3-6-12-39(34)29-43/h2-32H
• InChIKey: SWRBEJOMSITANO-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 47.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole?

The IUPAC name of 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole (CID 123531469) is 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole.

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

The canonical SMILES for 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)ccc1n2-c1ccc2ccccc2c1.

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

The InChIKey is SWRBEJOMSITANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5/c1-53-44-24-27-49-47(32-44)46-31-41(23-26-48(46)57(49)45-25-22-35-10-4-7-13-40(35)30-45)36-14-18-37(19-15-36)50-54-51(42-20-16-33-8-2-5-11-38(33)28-42)56-52(55-50)43-21-17-34-9-3-6-12-39(34)29-43/h2-32H.

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

3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole has a molecular weight of 725.86 g/mol, XLogP of 13.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole is sourced from PubChem (CID 123531469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).