1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene

C19H16 — CID 167419837

IUPAC1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene
SMILES[2H]c1c([2H])c(-c2cccc(-c3ccccc3)c2)c([2H])c([2H])c1C
InChIInChI=1S/C19H16/c1-15-10-12-17(13-11-15)19-9-5-8-18(14-19)16-6-3-2-4-7-16/h2-14H,1H3/i10D,11D,12D,13D
InChIKeyBMVVBWUXZYYZQP-ZGAVCIBUSA-N
MW248.36 g/mol
LogP5.33
Rot. Bonds2

About 1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene

1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene (PubChem CID 167419837) has the molecular formula C19H16 and a molecular weight of 248.36 g/mol. Its IUPAC name is 1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene
PubChem CID167419837
Molecular FormulaC19H16
Molecular Weight248.36 g/mol
Exact Mass248.15
IUPAC Name1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene
SMILES[2H]c1c([2H])c(-c2cccc(-c3ccccc3)c2)c([2H])c([2H])c1C
InChIInChI=1S/C19H16/c1-15-10-12-17(13-11-15)19-9-5-8-18(14-19)16-6-3-2-4-7-16/h2-14H,1H3/i10D,11D,12D,13D
InChIKeyBMVVBWUXZYYZQP-ZGAVCIBUSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.36
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-dideuterio-2-methyl-5-phenylbenzene
CID 140908815
1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
CID 165006736
bis(1,3-diphenylbenzene);ethane
CID 144938975
1-(3,5-diphenylphenyl)-3-(3-methylphenyl)-5-phenylbenzene
CID 123283333
ethane;1-methyl-3-(3-phenylphenyl)benzene
CID 163289488
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286
1,3-diphenylbenzene;ethane;methane
CID 171489435
1,3-dimethyl-5-(3-phenylphenyl)benzene;sulfane
CID 174481520
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene?
The IUPAC name of 1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene (CID 167419837) is 1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene.
What is the SMILES notation for 1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene?
The canonical SMILES for 1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene is [2H]c1c([2H])c(-c2cccc(-c3ccccc3)c2)c([2H])c([2H])c1C.
What is the InChIKey of 1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene?
The InChIKey is BMVVBWUXZYYZQP-ZGAVCIBUSA-N. The full InChI is InChI=1S/C19H16/c1-15-10-12-17(13-11-15)19-9-5-8-18(14-19)16-6-3-2-4-7-16/h2-14H,1H3/i10D,11D,12D,13D.
What are the key properties of 1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene?
1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene has a molecular weight of 248.36 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene is sourced from PubChem (CID 167419837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).