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

C19H14S — CID 172513488

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

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

1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene (PubChem CID 172513488) has the molecular formula C19H14S and a molecular weight of 285.46 g/mol. Its IUPAC name is 1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene.

Molecular Properties

Compound Name1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene
PubChem CID172513488
Molecular FormulaC19H14S
Molecular Weight285.46 g/mol
Exact Mass285.15
IUPAC Name1,2,3,6,7,8-hexadeuterio-9-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([2H])c([2H])c(C)c23)c([2H])c1[2H]
InChIInChI=1S/C19H14S/c1-13-7-5-12-17-18(13)16-11-6-10-15(19(16)20-17)14-8-3-2-4-9-14/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyCXQJLHNJFJZXHR-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

1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene
CID 172513428
1,2,3,4,7,8-hexadeuterio-9-methyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)dibenzothiophene
CID 167632401
1,2,3,4,5-pentadeuterio-6-(2,3,4-trideuterio-5,6-dimethylphenyl)benzene
CID 167703253
2-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-4,6-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 168748604
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
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene
CID 166587652
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
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
3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
CID 164983529
1,2,3,4,7,8,9-heptadeuterio-6-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 166047006
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
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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene?
The IUPAC name of 1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene (CID 172513488) is 1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene.
What is the SMILES notation for 1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene?
The canonical SMILES for 1,2,3,6,7,8-hexadeuterio-9-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([2H])c([2H])c(C)c23)c([2H])c1[2H].
What is the InChIKey of 1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene?
The InChIKey is CXQJLHNJFJZXHR-LAOXAOQESA-N. The full InChI is InChI=1S/C19H14S/c1-13-7-5-12-17-18(13)16-11-6-10-15(19(16)20-17)14-8-3-2-4-9-14/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of 1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene?
1,2,3,6,7,8-hexadeuterio-9-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 1,2,3,6,7,8-hexadeuterio-9-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene is sourced from PubChem (CID 172513488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).