2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine

C45H27N3S2 — CID 171050676

IUPAC2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3sc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7sc8ccccc8c7c6)n5)c4c3c2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3S2/c1-4-13-28(14-5-1)32-26-35(29-15-6-2-7-16-29)42-37(27-32)41-34(20-12-22-40(41)50-42)45-47-43(30-17-8-3-9-18-30)46-44(48-45)31-23-24-39-36(25-31)33-19-10-11-21-38(33)49-39/h1-27H/i1D,2D,4D,5D,6D,7D,13D,14D,15D,16D
InChIKeyUOJBPKVQGPAQNH-QBFVQXFVSA-N
MW683.93 g/mol
LogP12.94
Rot. Bonds5

About 2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine

2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 171050676) has the molecular formula C45H27N3S2 and a molecular weight of 683.93 g/mol. Its IUPAC name is 2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
PubChem CID171050676
Molecular FormulaC45H27N3S2
Molecular Weight683.93 g/mol
Exact Mass683.23
IUPAC Name2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3sc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7sc8ccccc8c7c6)n5)c4c3c2)c([2H])c1[2H]
InChIInChI=1S/C45H27N3S2/c1-4-13-28(14-5-1)32-26-35(29-15-6-2-7-16-29)42-37(27-32)41-34(20-12-22-40(41)50-42)45-47-43(30-17-8-3-9-18-30)46-44(48-45)31-23-24-39-36(25-31)33-19-10-11-21-38(33)49-39/h1-27H/i1D,2D,4D,5D,6D,7D,13D,14D,15D,16D
InChIKeyUOJBPKVQGPAQNH-QBFVQXFVSA-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 ≤ 500683.93
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzothiophen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155762425
2-[8-[3-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-[4-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-[4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 159114828
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole;9-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyldibenzothiophen-2-yl]carbazole;9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole
CID 163501984
2-phenyl-4-[7-(2-phenyldibenzothiophen-4-yl)dibenzothiophen-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200225
2,4-diphenyl-6-[7-(4-phenyldibenzothiophen-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 170199475
9-[4-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-phenyldibenzothiophen-2-yl]carbazole;9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-2-yl]carbazole;9-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyldibenzothiophen-2-yl]carbazole
CID 163958327
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
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-dibenzothiophen-4-yl-4-[7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770642
2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 171414884

Frequently Asked Questions

What is the IUPAC name of 2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine (CID 171050676) is 2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3sc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7sc8ccccc8c7c6)n5)c4c3c2)c([2H])c1[2H].
What is the InChIKey of 2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
The InChIKey is UOJBPKVQGPAQNH-QBFVQXFVSA-N. The full InChI is InChI=1S/C45H27N3S2/c1-4-13-28(14-5-1)32-26-35(29-15-6-2-7-16-29)42-37(27-32)41-34(20-12-22-40(41)50-42)45-47-43(30-17-8-3-9-18-30)46-44(48-45)31-23-24-39-36(25-31)33-19-10-11-21-38(33)49-39/h1-27H/i1D,2D,4D,5D,6D,7D,13D,14D,15D,16D.
What are the key properties of 2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine?
2-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 683.93 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-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-1-yl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 171050676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).