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

C50H33N5 — CID 170659238

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

1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 170659238) has the molecular formula C50H33N5 and a molecular weight of 711.90 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 170659238
• Molecular Formula: C50H33N5
• Molecular Weight: 711.90 g/mol
• Exact Mass: 711.32
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-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(-c2ccccc2)ccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccccc3)cn2)n1
• InChI: InChI=1S/C50H33N5/c1-4-14-34(15-5-1)37-24-26-38(27-25-37)48-52-49(54-50(53-48)44-31-29-40(33-51-44)36-18-8-3-9-19-36)43-30-28-39(35-16-6-2-7-17-35)32-47(43)55-45-22-12-10-20-41(45)42-21-11-13-23-46(42)55/h1-33H/i10D,11D,12D,13D,20D,21D,22D,23D
• InChIKey: VLUBCHKLUYHDLL-XZGPVWAQSA-N
• XLogP: 12.37
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.90
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 170659238) is 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-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-phenyl-2-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-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(-c2ccccc2)ccc1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccccc3)cn2)n1.

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

The InChIKey is VLUBCHKLUYHDLL-XZGPVWAQSA-N. The full InChI is InChI=1S/C50H33N5/c1-4-14-34(15-5-1)37-24-26-38(27-25-37)48-52-49(54-50(53-48)44-31-29-40(33-51-44)36-18-8-3-9-19-36)43-30-28-39(35-16-6-2-7-17-35)32-47(43)55-45-22-12-10-20-41(45)42-21-11-13-23-46(42)55/h1-33H/i10D,11D,12D,13D,20D,21D,22D,23D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 711.90 g/mol, XLogP of 12.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-(4-phenylphenyl)-6-(5-phenyl-2-pyridinyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 170659238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).