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

C57H36N4S — CID 177130436

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

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177130436) has the molecular formula C57H36N4S and a molecular weight of 830.14 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 177130436
• Molecular Formula: C57H36N4S
• Molecular Weight: 830.14 g/mol
• Exact Mass: 829.40
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1cc([2H])c2sc3c(-c4cccc(-c5nc(-c6ccc(-c7c([2H])c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c7[2H])cc6)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/c1-2-14-37(15-3-1)38-28-30-39(31-29-38)40-32-34-41(35-33-40)55-58-56(43-17-12-16-42(36-43)44-22-13-23-48-47-20-7-11-27-53(47)62-54(44)48)60-57(59-55)49-21-6-10-26-52(49)61-50-24-8-4-18-45(50)46-19-5-9-25-51(46)61/h1-36H/i1D,2D,3D,4D,5D,7D,8D,13D,14D,15D,18D,19D,20D,23D,24D,25D,27D,28D,29D,30D,31D
• InChIKey: PABDPUVYUNYDNS-BWDIIDMHSA-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	830.14
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-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177130436) is 1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1cc([2H])c2sc3c(-c4cccc(-c5nc(-c6ccc(-c7c([2H])c([2H])c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c7[2H])cc6)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-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is PABDPUVYUNYDNS-BWDIIDMHSA-N. The full InChI is InChI=1S/C57H36N4S/c1-2-14-37(15-3-1)38-28-30-39(31-29-38)40-32-34-41(35-33-40)55-58-56(43-17-12-16-42(36-43)44-22-13-23-48-47-20-7-11-27-53(47)62-54(44)48)60-57(59-55)49-21-6-10-26-52(49)61-50-24-8-4-18-45(50)46-19-5-9-25-51(46)61/h1-36H/i1D,2D,3D,4D,5D,7D,8D,13D,14D,15D,18D,19D,20D,23D,24D,25D,27D,28D,29D,30D,31D.

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

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 830.14 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-(1,2,6,8,9-pentadeuteriodibenzothiophen-4-yl)phenyl]-6-[4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177130436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).