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

C51H32N4S — CID 176747153

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

1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole (PubChem CID 176747153) has the molecular formula C51H32N4S and a molecular weight of 744.99 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole
• PubChem CID: 176747153
• Molecular Formula: C51H32N4S
• Molecular Weight: 744.99 g/mol
• Exact Mass: 744.31
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc2-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c(-c4ccccc4)c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C51H32N4S/c1-4-14-33(15-5-1)36-24-27-40-39-20-10-12-22-44(39)55(46(40)31-36)45-29-26-37(30-43(45)34-16-6-2-7-17-34)50-52-49(35-18-8-3-9-19-35)53-51(54-50)38-25-28-42-41-21-11-13-23-47(41)56-48(42)32-38/h1-32H/i2D,6D,7D,10D,12D,16D,17D,20D,22D,24D,27D,31D
• InChIKey: YXPVPYVMNQCWQB-VENNXZASSA-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 1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole (CID 176747153) is 1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc2-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c(-c4ccccc4)c([2H])c32)c([2H])c1[2H].

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

The InChIKey is YXPVPYVMNQCWQB-VENNXZASSA-N. The full InChI is InChI=1S/C51H32N4S/c1-4-14-33(15-5-1)36-24-27-40-39-20-10-12-22-44(39)55(46(40)31-36)45-29-26-37(30-43(45)34-16-6-2-7-17-34)50-52-49(35-18-8-3-9-19-35)53-51(54-50)38-25-28-42-41-21-11-13-23-47(41)56-48(42)32-38/h1-32H/i2D,6D,7D,10D,12D,16D,17D,20D,22D,24D,27D,31D.

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

1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole 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 1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole is sourced from PubChem (CID 176747153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).