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

C57H36N4S — CID 176849733

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole (PubChem CID 176849733) has the molecular formula C57H36N4S and a molecular weight of 817.06 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole
• PubChem CID: 176849733
• Molecular Formula: C57H36N4S
• Molecular Weight: 817.06 g/mol
• Exact Mass: 816.32
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cc1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)sc2ccccc23)n1
• InChI: InChI=1S/C57H36N4S/c1-3-13-37(14-4-1)38-23-25-39(26-24-38)40-27-29-41(30-28-40)43-32-34-52(61-50-20-10-7-17-45(50)46-18-8-11-21-51(46)61)49(35-43)57-59-55(42-15-5-2-6-16-42)58-56(60-57)44-31-33-48-47-19-9-12-22-53(47)62-54(48)36-44/h1-36H/i7D,8D,10D,11D,17D,18D,20D,21D
• InChIKey: MHJCUADJEZWPOW-OJUKIGKESA-N
• XLogP: 15.34
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.06
LogP ≤ 5	15.34
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-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole (CID 176849733) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cc1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)sc2ccccc23)n1.

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

The InChIKey is MHJCUADJEZWPOW-OJUKIGKESA-N. The full InChI is InChI=1S/C57H36N4S/c1-3-13-37(14-4-1)38-23-25-39(26-24-38)40-27-29-41(30-28-40)43-32-34-52(61-50-20-10-7-17-45(50)46-18-8-11-21-51(46)61)49(35-43)57-59-55(42-15-5-2-6-16-42)58-56(60-57)44-31-33-48-47-19-9-12-22-53(47)62-54(48)36-44/h1-36H/i7D,8D,10D,11D,17D,18D,20D,21D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole has a molecular weight of 817.06 g/mol, XLogP of 15.34, 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-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 176849733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).