1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole

C51H34N4 — CID 170536816

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

1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole (PubChem CID 170536816) has the molecular formula C51H34N4 and a molecular weight of 708.90 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole
• PubChem CID: 170536816
• Molecular Formula: C51H34N4
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.32
• IUPAC Name: 1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)cc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)c1
• InChI: InChI=1S/C51H34N4/c1-4-14-35(15-5-1)42-32-43(34-44(33-42)55-47-22-12-10-20-45(47)46-21-11-13-23-48(46)55)38-26-24-36(25-27-38)37-28-30-41(31-29-37)51-53-49(39-16-6-2-7-17-39)52-50(54-51)40-18-8-3-9-19-40/h1-34H/i10D,11D,20D,21D,22D,23D
• InChIKey: PHBKSSIWYQJCKO-UNRWONNESA-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	708.90
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole (CID 170536816) is 1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole.

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

The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)cc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)c1.

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

The InChIKey is PHBKSSIWYQJCKO-UNRWONNESA-N. The full InChI is InChI=1S/C51H34N4/c1-4-14-35(15-5-1)42-32-43(34-44(33-42)55-47-22-12-10-20-45(47)46-21-11-13-23-48(46)55)38-26-24-36(25-27-38)37-28-30-41(31-29-37)51-53-49(39-16-6-2-7-17-39)52-50(54-51)40-18-8-3-9-19-40/h1-34H/i10D,11D,20D,21D,22D,23D.

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

1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole has a molecular weight of 708.90 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 1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole is sourced from PubChem (CID 170536816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).