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

C51H32N4S — CID 176747132

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

1,2,3,4,5,6,7-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 176747132) has the molecular formula C51H32N4S and a molecular weight of 744.99 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 176747132
• Molecular Formula: C51H32N4S
• Molecular Weight: 744.99 g/mol
• Exact Mass: 744.31
• IUPAC Name: 1,2,3,4,5,6,7-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6sc6ccccc67)n5)cc4-c4ccccc4)c23)c([2H])c1[2H]
• InChI: InChI=1S/C51H32N4S/c1-4-16-33(17-5-1)37-24-14-25-40-38-22-10-12-28-44(38)55(47(37)40)45-31-30-36(32-43(45)34-18-6-2-7-19-34)50-52-49(35-20-8-3-9-21-35)53-51(54-50)42-27-15-26-41-39-23-11-13-29-46(39)56-48(41)42/h1-32H/i1D,4D,5D,10D,12D,14D,16D,17D,22D,24D,25D,28D
• InChIKey: BZKQYKXOHGZCHS-QVHGAWAESA-N
• XLogP: 13.67
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.99
LogP ≤ 5	13.67
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-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 1,2,3,4,5,6,7-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 176747132) is 1,2,3,4,5,6,7-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cccc7c6sc6ccccc67)n5)cc4-c4ccccc4)c23)c([2H])c1[2H].

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

The InChIKey is BZKQYKXOHGZCHS-QVHGAWAESA-N. The full InChI is InChI=1S/C51H32N4S/c1-4-16-33(17-5-1)37-24-14-25-40-38-22-10-12-28-44(38)55(47(37)40)45-31-30-36(32-43(45)34-18-6-2-7-19-34)50-52-49(35-20-8-3-9-21-35)53-51(54-50)42-27-15-26-41-39-23-11-13-29-46(39)56-48(41)42/h1-32H/i1D,4D,5D,10D,12D,14D,16D,17D,22D,24D,25D,28D.

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

1,2,3,4,5,6,7-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 744.99 g/mol, XLogP of 13.67, 6 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-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 176747132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).