9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole

C42H26F3N5 — CID 158331126

About 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole (PubChem CID 158331126) has the molecular formula C42H26F3N5 and a molecular weight of 657.70 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
• PubChem CID: 158331126
• Molecular Formula: C42H26F3N5
• Molecular Weight: 657.70 g/mol
• Exact Mass: 657.21
• IUPAC Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4cc(C)cc(C(F)(F)F)c4)ccc32)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C42H26F3N5/c1-26-21-30(23-31(22-26)42(43,44)45)29-17-20-38-35(24-29)33-15-9-10-16-37(33)50(38)32-18-19-34(36(25-32)46-2)41-48-39(27-11-5-3-6-12-27)47-40(49-41)28-13-7-4-8-14-28/h3-25H,1H3
• InChIKey: JHZBPGFYLCGKNQ-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 47.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	11.51
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 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole?

The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole (CID 158331126) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole.

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

The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4cc(C)cc(C(F)(F)F)c4)ccc32)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole?

The InChIKey is JHZBPGFYLCGKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26F3N5/c1-26-21-30(23-31(22-26)42(43,44)45)29-17-20-38-35(24-29)33-15-9-10-16-37(33)50(38)32-18-19-34(36(25-32)46-2)41-48-39(27-11-5-3-6-12-27)47-40(49-41)28-13-7-4-8-14-28/h3-25H,1H3.

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

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole has a molecular weight of 657.70 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 158331126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).