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

C51H34N4 — CID 170658973

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

1,2,3,4,5,6,7,8-octadeuterio-9-[5-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 170658973) has the molecular formula C51H34N4 and a molecular weight of 710.91 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• PubChem CID: 170658973
• Molecular Formula: C51H34N4
• Molecular Weight: 710.91 g/mol
• Exact Mass: 710.33
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C51H34N4/c1-5-17-35(18-6-1)40-31-41(36-19-7-2-8-20-36)33-42(32-40)39-29-30-45(48(34-39)55-46-27-15-13-25-43(46)44-26-14-16-28-47(44)55)51-53-49(37-21-9-3-10-22-37)52-50(54-51)38-23-11-4-12-24-38/h1-34H/i13D,14D,15D,16D,25D,26D,27D,28D
• InChIKey: HJVOPDORJIPYGF-BJKITNDTSA-N
• XLogP: 12.97
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.91
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 170658973) is 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

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

The InChIKey is HJVOPDORJIPYGF-BJKITNDTSA-N. The full InChI is InChI=1S/C51H34N4/c1-5-17-35(18-6-1)40-31-41(36-19-7-2-8-20-36)33-42(32-40)39-29-30-45(48(34-39)55-46-27-15-13-25-43(46)44-26-14-16-28-47(44)55)51-53-49(37-21-9-3-10-22-37)52-50(54-51)38-23-11-4-12-24-38/h1-34H/i13D,14D,15D,16D,25D,26D,27D,28D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[5-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 710.91 g/mol, XLogP of 12.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 170658973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).