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

C14H14 — CID 164811957

IUPAC1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(C)c(C([2H])([2H])[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C14H14/c1-11-8-9-14(10-12(11)2)13-6-4-3-5-7-13/h3-10H,1-2H3/i2D3,3D,4D,5D,6D,7D
InChIKeyCKENDVLIAVMNDW-DRMLWOEZSA-N
MW190.31 g/mol
LogP3.97
Rot. Bonds2

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

1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene (PubChem CID 164811957) has the molecular formula C14H14 and a molecular weight of 190.31 g/mol. Its IUPAC name is 1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene
PubChem CID164811957
Molecular FormulaC14H14
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(C)c(C([2H])([2H])[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C14H14/c1-11-8-9-14(10-12(11)2)13-6-4-3-5-7-13/h3-10H,1-2H3/i2D3,3D,4D,5D,6D,7D
InChIKeyCKENDVLIAVMNDW-DRMLWOEZSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
CID 166502950
4-(3,4-dimethylphenyl)-2-ethyl-1-methylbenzene
CID 123136977
4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene;2,3,6,7-tetramethylnaphthalene
CID 159618631
1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 88865397
9-(3-methylphenyl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172524272
[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid
CID 170691102
1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene
CID 158853164
2,4-dinaphthalen-2-yl-6-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-1,3,5-triazine
CID 164970097
1,2,3,4,5-pentadeuterio-6-(2,3,4-trideuterio-5,6-dimethylphenyl)benzene
CID 167703253
2-ethyl-1-methyl-4-(4-methylphenyl)benzene
CID 59090118
3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 171402884
4-(3,4-dimethylphenyl)-2-ethylaniline
CID 81287148

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene (CID 164811957) is 1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene is [2H]c1c([2H])c([2H])c(-c2ccc(C)c(C([2H])([2H])[2H])c2)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene?
The InChIKey is CKENDVLIAVMNDW-DRMLWOEZSA-N. The full InChI is InChI=1S/C14H14/c1-11-8-9-14(10-12(11)2)13-6-4-3-5-7-13/h3-10H,1-2H3/i2D3,3D,4D,5D,6D,7D.
What are the key properties of 1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene?
1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene has a molecular weight of 190.31 g/mol, XLogP of 3.97, 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-[4-methyl-3-(trideuteriomethyl)phenyl]benzene is sourced from PubChem (CID 164811957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).