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

C45H27N3S2 — CID 169279960

IUPAC2-(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
SMILES[2H]c1c([2H])c([2H])c2c(sc3c(-c4nc(-c5ccccc5-c5ccc(-c6ccccc6)cc5)nc(-c5c([2H])c([2H])c([2H])c6sc7c([2H])c([2H])c([2H])c([2H])c7c56)n4)c([2H])c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H27N3S2/c1-2-12-28(13-3-1)29-24-26-30(27-25-29)31-14-4-5-16-34(31)43-46-44(36-19-11-23-40-41(36)35-17-7-9-22-39(35)49-40)48-45(47-43)37-20-10-18-33-32-15-6-8-21-38(32)50-42(33)37/h1-27H/i6D,7D,8D,9D,10D,11D,15D,17D,18D,19D,20D,21D,22D,23D
InChIKeyBUWMZLRQSUHVSH-QFKFOERMSA-N
MW687.95 g/mol
LogP12.94
Rot. Bonds5

About 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

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 (PubChem CID 169279960) has the molecular formula C45H27N3S2 and a molecular weight of 687.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID169279960
Molecular FormulaC45H27N3S2
Molecular Weight687.95 g/mol
Exact Mass687.25
IUPAC Name2-(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
SMILES[2H]c1c([2H])c([2H])c2c(sc3c(-c4nc(-c5ccccc5-c5ccc(-c6ccccc6)cc5)nc(-c5c([2H])c([2H])c([2H])c6sc7c([2H])c([2H])c([2H])c([2H])c7c56)n4)c([2H])c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H27N3S2/c1-2-12-28(13-3-1)29-24-26-30(27-25-29)31-14-4-5-16-34(31)43-46-44(36-19-11-23-40-41(36)35-17-7-9-22-39(35)49-40)48-45(47-43)37-20-10-18-33-32-15-6-8-21-38(32)50-42(33)37/h1-27H/i6D,7D,8D,9D,10D,11D,15D,17D,18D,19D,20D,21D,22D,23D
InChIKeyBUWMZLRQSUHVSH-QFKFOERMSA-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 ≤ 500687.95
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 177107348
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-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-5-phenylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168748703
1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 169280094
2-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168749080
2-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 169280182
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-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107312
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
2-[4-(6-deuteriodibenzothiophen-4-yl)phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(3-dibenzofuran-1-ylphenyl)-4-(2-phenylphenyl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(3-dibenzofuran-1-ylphenyl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(3-dibenzofuran-1-ylphenyl)-4-(2-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;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;2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167613711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(sc3c(-c4nc(-c5ccccc5-c5ccc(-c6ccccc6)cc5)nc(-c5c([2H])c([2H])c([2H])c6sc7c([2H])c([2H])c([2H])c([2H])c7c56)n4)c([2H])c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 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?
The InChIKey is BUWMZLRQSUHVSH-QFKFOERMSA-N. The full InChI is InChI=1S/C45H27N3S2/c1-2-12-28(13-3-1)29-24-26-30(27-25-29)31-14-4-5-16-34(31)43-46-44(36-19-11-23-40-41(36)35-17-7-9-22-39(35)49-40)48-45(47-43)37-20-10-18-33-32-15-6-8-21-38(32)50-42(33)37/h1-27H/i6D,7D,8D,9D,10D,11D,15D,17D,18D,19D,20D,21D,22D,23D.
What are the key properties of 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?
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 has a molecular weight of 687.95 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-(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 is sourced from PubChem (CID 169279960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).