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

C45H27N3S2 — CID 169280077

IUPAC2-(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
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5c([2H])c([2H])c([2H])c6c5sc5c([2H])c([2H])c([2H])c([2H])c56)n4)c([2H])c32)c1[2H]
InChIInChI=1S/C45H27N3S2/c1-2-10-28(11-3-1)31-12-8-13-32(26-31)29-20-22-30(23-21-29)43-46-44(33-24-25-41-38(27-33)35-15-5-6-18-39(35)49-41)48-45(47-43)37-17-9-16-36-34-14-4-7-19-40(34)50-42(36)37/h1-27H/i4D,5D,6D,7D,9D,14D,15D,16D,17D,18D,19D,24D,25D,27D
InChIKeyKJYCOSHBTILZHU-WMFKDMGGSA-N
MW687.95 g/mol
LogP12.94
Rot. Bonds5

About 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

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 (PubChem CID 169280077) 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-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(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
PubChem CID169280077
Molecular FormulaC45H27N3S2
Molecular Weight687.95 g/mol
Exact Mass687.25
IUPAC Name2-(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
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5c([2H])c([2H])c([2H])c6c5sc5c([2H])c([2H])c([2H])c([2H])c56)n4)c([2H])c32)c1[2H]
InChIInChI=1S/C45H27N3S2/c1-2-10-28(11-3-1)31-12-8-13-32(26-31)29-20-22-30(23-21-29)43-46-44(33-24-25-41-38(27-33)35-15-5-6-18-39(35)49-41)48-45(47-43)37-17-9-16-36-34-14-4-7-19-40(34)50-42(36)37/h1-27H/i4D,5D,6D,7D,9D,14D,15D,16D,17D,18D,19D,24D,25D,27D
InChIKeyKJYCOSHBTILZHU-WMFKDMGGSA-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-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749005
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-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749079
2-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-4-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-[4-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 169280118
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-(1,2,3,6,7,8,9-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-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748941
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-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748974
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509598
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-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-5-phenylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168748703

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c([2H])c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5c([2H])c([2H])c([2H])c6c5sc5c([2H])c([2H])c([2H])c([2H])c56)n4)c([2H])c32)c1[2H].
What is the InChIKey of 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?
The InChIKey is KJYCOSHBTILZHU-WMFKDMGGSA-N. The full InChI is InChI=1S/C45H27N3S2/c1-2-10-28(11-3-1)31-12-8-13-32(26-31)29-20-22-30(23-21-29)43-46-44(33-24-25-41-38(27-33)35-15-5-6-18-39(35)49-41)48-45(47-43)37-17-9-16-36-34-14-4-7-19-40(34)50-42(36)37/h1-27H/i4D,5D,6D,7D,9D,14D,15D,16D,17D,18D,19D,24D,25D,27D.
What are the key properties of 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?
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 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-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 169280077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).