2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

C39H25N3S — CID 177107348

IUPAC2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C39H25N3S/c1-4-13-26(14-5-1)30-19-10-11-20-32(30)39-41-37(28-17-8-3-9-18-28)40-38(42-39)29-23-24-33-35(25-29)43-34-22-12-21-31(36(33)34)27-15-6-2-7-16-27/h1-25H/i12D,21D,22D,23D,24D,25D
InChIKeyPDOVATUJKBOIEN-UPMCJADGSA-N
MW573.75 g/mol
LogP10.57
Rot. Bonds5

About 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 177107348) has the molecular formula C39H25N3S and a molecular weight of 573.75 g/mol. Its IUPAC name is 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
PubChem CID177107348
Molecular FormulaC39H25N3S
Molecular Weight573.75 g/mol
Exact Mass573.21
IUPAC Name2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C39H25N3S/c1-4-13-26(14-5-1)30-19-10-11-20-32(30)39-41-37(28-17-8-3-9-18-28)40-38(42-39)29-23-24-33-35(25-29)43-34-22-12-21-31(36(33)34)27-15-6-2-7-16-27/h1-25H/i12D,21D,22D,23D,24D,25D
InChIKeyPDOVATUJKBOIEN-UPMCJADGSA-N
XLogP10.57
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.75
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748974
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-(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-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107430
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-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107191
2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107221
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107402
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107077
3-chloro-1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophene
CID 177107425
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 177107348) is 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2ccccc2)c2c(sc3c([2H])c(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The InChIKey is PDOVATUJKBOIEN-UPMCJADGSA-N. The full InChI is InChI=1S/C39H25N3S/c1-4-13-26(14-5-1)30-19-10-11-20-32(30)39-41-37(28-17-8-3-9-18-28)40-38(42-39)29-23-24-33-35(25-29)43-34-22-12-21-31(36(33)34)27-15-6-2-7-16-27/h1-25H/i12D,21D,22D,23D,24D,25D.
What are the key properties of 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 573.75 g/mol, XLogP of 10.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177107348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).