9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C53H34N4 — CID 176849932

About 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole

9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 176849932) has the molecular formula C53H34N4 and a molecular weight of 738.96 g/mol. Its IUPAC name is 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 176849932
• Molecular Formula: C53H34N4
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.35
• IUPAC Name: 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccc(-c3cccc4cc5ccccc5cc34)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C53H34N4/c1-4-15-35(16-5-1)40-27-29-49-46(33-40)44-24-12-13-26-48(44)57(49)50-30-28-42(43-25-14-23-41-31-38-21-10-11-22-39(38)32-45(41)43)34-47(50)53-55-51(36-17-6-2-7-18-36)54-52(56-53)37-19-8-3-9-20-37/h1-34H/i1D,4D,5D,12D,13D,15D,16D,24D,26D,27D,29D,33D
• InChIKey: WQTNGYIICBDSCB-GALRZMNISA-N
• XLogP: 13.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 176849932) is 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

What is the SMILES notation for 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The canonical SMILES for 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccc(-c3cccc4cc5ccccc5cc34)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c([2H])c1[2H].

What is the InChIKey of 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The InChIKey is WQTNGYIICBDSCB-GALRZMNISA-N. The full InChI is InChI=1S/C53H34N4/c1-4-15-35(16-5-1)40-27-29-49-46(33-40)44-24-12-13-26-48(44)57(49)50-30-28-42(43-25-14-23-41-31-38-21-10-11-22-39(38)32-45(41)43)34-47(50)53-55-51(36-17-6-2-7-18-36)54-52(56-53)37-19-8-3-9-20-37/h1-34H/i1D,4D,5D,12D,13D,15D,16D,24D,26D,27D,29D,33D.

What are the key properties of 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 738.96 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-anthracen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 176849932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).