1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

C57H36N4S — CID 177130481

About 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177130481) has the molecular formula C57H36N4S and a molecular weight of 821.08 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 177130481
• Molecular Formula: C57H36N4S
• Molecular Weight: 821.08 g/mol
• Exact Mass: 820.34
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1cc([2H])c2sc3c(-c4cccc(-c5nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)nc(-c6ccccc6-n6c7c([2H])cc([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)n5)c4)cc([2H])c([2H])c3c2c1[2H]
• InChI: InChI=1S/C57H36N4S/c1-3-17-37(18-4-1)41-34-42(38-19-5-2-6-20-38)36-43(35-41)56-58-55(40-22-15-21-39(33-40)44-27-16-28-48-47-25-10-14-32-53(47)62-54(44)48)59-57(60-56)49-26-9-13-31-52(49)61-50-29-11-7-23-45(50)46-24-8-12-30-51(46)61/h1-36H/i7D,8D,10D,11D,16D,23D,24D,25D,28D,29D,30D,32D
• InChIKey: PVBNHXXXIVLBRJ-GLKSSIMGSA-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	821.08
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177130481) is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1cc([2H])c2sc3c(-c4cccc(-c5nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)nc(-c6ccccc6-n6c7c([2H])cc([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)n5)c4)cc([2H])c([2H])c3c2c1[2H].

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

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

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

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 821.08 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 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3,5-diphenylphenyl)-6-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177130481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).