9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole

C49H30N4 — CID 170109199

About 9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole

9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole (PubChem CID 170109199) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole
• PubChem CID: 170109199
• Molecular Formula: C49H30N4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.25
• IUPAC Name: 9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)nc(-c3cccc4cc(-n5c6ccccc6c6ccccc65)ccc34)n2)cc1
• InChI: InChI=1S/C49H30N4/c1-2-12-32(13-3-1)47-50-48(35-23-25-38-34(29-35)22-27-40-37-15-5-4-11-31(37)21-26-41(38)40)52-49(51-47)44-18-10-14-33-30-36(24-28-39(33)44)53-45-19-8-6-16-42(45)43-17-7-9-20-46(43)53/h1-30H
• InChIKey: QMIFSPBVSNTPGV-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole (CID 170109199) is 9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole.

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

The canonical SMILES for 9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole is c1ccc(-c2nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)nc(-c3cccc4cc(-n5c6ccccc6c6ccccc65)ccc34)n2)cc1.

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

The InChIKey is QMIFSPBVSNTPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4/c1-2-12-32(13-3-1)47-50-48(35-23-25-38-34(29-35)22-27-40-37-15-5-4-11-31(37)21-26-41(38)40)52-49(51-47)44-18-10-14-33-30-36(24-28-39(33)44)53-45-19-8-6-16-42(45)43-17-7-9-20-46(43)53/h1-30H.

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

9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole has a molecular weight of 674.81 g/mol, XLogP of 12.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(4-chrysen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]carbazole is sourced from PubChem (CID 170109199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).