1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene

C20H18 — CID 158853164

IUPAC1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C)cc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C20H18/c1-15-7-6-10-18(11-15)20-13-16(2)12-19(14-20)17-8-4-3-5-9-17/h3-14H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D
InChIKeyCIMSNJATFVCLRX-MFPZSLDBSA-N
MW267.42 g/mol
LogP5.64
Rot. Bonds2

About 1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene

1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene (PubChem CID 158853164) has the molecular formula C20H18 and a molecular weight of 267.42 g/mol. Its IUPAC name is 1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene
PubChem CID158853164
Molecular FormulaC20H18
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C)cc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C20H18/c1-15-7-6-10-18(11-15)20-13-16(2)12-19(14-20)17-8-4-3-5-9-17/h3-14H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D
InChIKeyCIMSNJATFVCLRX-MFPZSLDBSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine
CID 118685436
3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 171402884
1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,4,6-tetradeuterio-5-methylphenyl)carbazole
CID 172524274
1-tert-butyl-3,5-bis(4-tert-butylphenyl)benzene;2-tert-butyl-1,3-bis(4-tert-butylphenyl)benzene;bis(1-tert-butyl-3,5-dimethylbenzene);2-tert-butyl-1,3-diphenylbenzene;1-[2-tert-butyl-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,3,4,6-tetradeuterio-5-methylbenzene;1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 164960133
tris(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,6-tetradeuterio-5-methylphenyl)silane
CID 165093381
2,3,4,5-tetradeuterio-6-(2,3,4-trideuterio-5-methylphenyl)pyridine
CID 154590304
1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
CID 87220728
1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]phenyl]carbazol-3-yl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-[2,3,4,6-tetradeuterio-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]phenyl]carbazol-3-yl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]phenyl]carbazol-3-yl]carbazole
CID 165035542
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
2,6-dimethylpyridine;1-methyl-3,5-diphenylbenzene;2-methylpyridine;1,2,3,4,5-pentadeuterio-6-[2-methyl-3-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene;1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]benzene;1,1,3,3,5-pentamethyl-2H-indene
CID 158599025
triphenyl-[2,4,6-trideuterio-3-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane
CID 170660160
1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[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]carbazol-3-yl]carbazole;1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]carbazole
CID 167686161

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene (CID 158853164) is 1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene is [2H]c1c([2H])c([2H])c(-c2cc(C)cc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])c2)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene?
The InChIKey is CIMSNJATFVCLRX-MFPZSLDBSA-N. The full InChI is InChI=1S/C20H18/c1-15-7-6-10-18(11-15)20-13-16(2)12-19(14-20)17-8-4-3-5-9-17/h3-14H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D.
What are the key properties of 1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene?
1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene has a molecular weight of 267.42 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene is sourced from PubChem (CID 158853164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).