1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene

C19H14S — CID 172513428

IUPAC1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c(C)c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C19H14S/c1-13-10-11-16-17-9-5-8-15(14-6-3-2-4-7-14)19(17)20-18(16)12-13/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyUPXRIEIFACDIJI-LAOXAOQESA-N
MW285.46 g/mol
LogP6.03
Rot. Bonds1

About 1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene

1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene (PubChem CID 172513428) has the molecular formula C19H14S and a molecular weight of 285.46 g/mol. Its IUPAC name is 1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene.

Molecular Properties

Compound Name1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene
PubChem CID172513428
Molecular FormulaC19H14S
Molecular Weight285.46 g/mol
Exact Mass285.15
IUPAC Name1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c(C)c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C19H14S/c1-13-10-11-16-17-9-5-8-15(14-6-3-2-4-7-14)19(17)20-18(16)12-13/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyUPXRIEIFACDIJI-LAOXAOQESA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene
CID 172513488
1,2,3,6,7,8,9,10,11-nonadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole;1,2,3,6,7,8,9,10,11-nonadeuterio-4-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 158869481
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,7,8-heptadeuterio-10-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-methylanthracen-9-yl]dibenzofuran;1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzofuran
CID 165105630
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 164951502
9-[4-[3-(1,3,4,5,6,8,9,10,11,12-decadeuterio-7-methyltriphenylen-2-yl)-2,4,5,6-tetradeuteriophenyl]-2,3-dideuterio-5,6-dimethylphenyl]-2,3,4,5,6-pentadeuterio-1,7,8-trimethylcarbazole;1,2,3,4,7,8,9-heptadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene;1,2,3,6,8,9-hexadeuterio-7-methyl-4-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)phenyl]dibenzothiophene;1,2,3,7,8,9-hexadeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)phenyl]dibenzothiophene;1,2,3,4,5,6,7,8,9,10,12-undecadeuterio-11-[2,3,4,6-tetradeuterio-5-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]triphenylene
CID 167591342
1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-[4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 170520593
1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzothiophene;1,2,3,4,7,8,9-heptadeuterio-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzothiophene
CID 162013152
1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzothiophene;1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 158926192
2-[1,2,4,7,8,9-hexadeuterio-6-[1,3,6,7,8,9-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-yl]dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170514636
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,6,7,8,9-hexadeuteriodibenzothiophen-4-yl)anthracen-9-yl]dibenzothiophene
CID 156624986
4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 164956162
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 171402502

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene?
The IUPAC name of 1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene (CID 172513428) is 1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene.
What is the SMILES notation for 1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene?
The canonical SMILES for 1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c(C)c([2H])c([2H])c23)c([2H])c1[2H].
What is the InChIKey of 1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene?
The InChIKey is UPXRIEIFACDIJI-LAOXAOQESA-N. The full InChI is InChI=1S/C19H14S/c1-13-10-11-16-17-9-5-8-15(14-6-3-2-4-7-14)19(17)20-18(16)12-13/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of 1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene?
1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene has a molecular weight of 285.46 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene is sourced from PubChem (CID 172513428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).