2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine

C45H27N3S2 — CID 171057050

IUPAC2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c([2H])c([2H])c([2H])c4c23)c([2H])c([2H])c1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C45H27N3S2/c1-2-10-28(11-3-1)29-20-24-31(25-21-29)43-46-44(48-45(47-43)37-16-8-15-35-34-12-4-6-17-38(34)50-42(35)37)32-26-22-30(23-27-32)33-14-9-19-40-41(33)36-13-5-7-18-39(36)49-40/h1-27H/i5D,7D,9D,13D,14D,18D,19D,22D,23D,26D,27D
InChIKeyLGOVYVLYMBSFED-GGLXWHATSA-N
MW684.93 g/mol
LogP12.94
Rot. Bonds5

About 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine

2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine (PubChem CID 171057050) has the molecular formula C45H27N3S2 and a molecular weight of 684.93 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine
PubChem CID171057050
Molecular FormulaC45H27N3S2
Molecular Weight684.93 g/mol
Exact Mass684.23
IUPAC Name2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c([2H])c([2H])c([2H])c4c23)c([2H])c([2H])c1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C45H27N3S2/c1-2-10-28(11-3-1)29-20-24-31(25-21-29)43-46-44(48-45(47-43)37-16-8-15-35-34-12-4-6-17-38(34)50-42(35)37)32-26-22-30(23-27-32)33-14-9-19-40-41(33)36-13-5-7-18-39(36)49-40/h1-27H/i5D,7D,9D,13D,14D,18D,19D,22D,23D,26D,27D
InChIKeyLGOVYVLYMBSFED-GGLXWHATSA-N
XLogP12.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.93
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 168748625
2-dibenzothiophen-1-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107441
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107184
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 169279960
2-(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 164942712
2-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-5-phenylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168748703
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107069
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107415
1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519828
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280077
1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole
CID 177275607

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine (CID 171057050) is 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c([2H])c([2H])c([2H])c4c23)c([2H])c([2H])c1-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3c2sc2ccccc23)n1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine?
The InChIKey is LGOVYVLYMBSFED-GGLXWHATSA-N. The full InChI is InChI=1S/C45H27N3S2/c1-2-10-28(11-3-1)29-20-24-31(25-21-29)43-46-44(48-45(47-43)37-16-8-15-35-34-12-4-6-17-38(34)50-42(35)37)32-26-22-30(23-27-32)33-14-9-19-40-41(33)36-13-5-7-18-39(36)49-40/h1-27H/i5D,7D,9D,13D,14D,18D,19D,22D,23D,26D,27D.
What are the key properties of 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine?
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine has a molecular weight of 684.93 g/mol, XLogP of 12.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 171057050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).