1,3-dideuterio-2-methyl-5-phenylbenzene

C13H12 — CID 140908815

IUPAC1,3-dideuterio-2-methyl-5-phenylbenzene
SMILES[2H]c1cc(-c2ccccc2)cc([2H])c1C
InChIInChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3/i7D,8D
InChIKeyZZLCFHIKESPLTH-QTQOOCSTSA-N
MW170.25 g/mol
LogP3.66
Rot. Bonds1

About 1,3-dideuterio-2-methyl-5-phenylbenzene

1,3-dideuterio-2-methyl-5-phenylbenzene (PubChem CID 140908815) has the molecular formula C13H12 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1,3-dideuterio-2-methyl-5-phenylbenzene.

Molecular Properties

Compound Name1,3-dideuterio-2-methyl-5-phenylbenzene
PubChem CID140908815
Molecular FormulaC13H12
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1,3-dideuterio-2-methyl-5-phenylbenzene
SMILES[2H]c1cc(-c2ccccc2)cc([2H])c1C
InChIInChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3/i7D,8D
InChIKeyZZLCFHIKESPLTH-QTQOOCSTSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-dideuterio-2-methyl-5-phenylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-deuterio-1-methyl-4-phenylbenzene
CID 175915490
1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene
CID 167419837
1,1'-biphenyl;toluene
CID 18366440
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
benzene;1,1'-biphenyl;ethane
CID 158550617
benzene;tris(1,1'-biphenyl)
CID 162155747
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
1-(2,6-dideuterio-4-phenylphenyl)ethanone
CID 72735666

Frequently Asked Questions

What is the IUPAC name of 1,3-dideuterio-2-methyl-5-phenylbenzene?
The IUPAC name of 1,3-dideuterio-2-methyl-5-phenylbenzene (CID 140908815) is 1,3-dideuterio-2-methyl-5-phenylbenzene.
What is the SMILES notation for 1,3-dideuterio-2-methyl-5-phenylbenzene?
The canonical SMILES for 1,3-dideuterio-2-methyl-5-phenylbenzene is [2H]c1cc(-c2ccccc2)cc([2H])c1C.
What is the InChIKey of 1,3-dideuterio-2-methyl-5-phenylbenzene?
The InChIKey is ZZLCFHIKESPLTH-QTQOOCSTSA-N. The full InChI is InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3/i7D,8D.
What are the key properties of 1,3-dideuterio-2-methyl-5-phenylbenzene?
1,3-dideuterio-2-methyl-5-phenylbenzene has a molecular weight of 170.25 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dideuterio-2-methyl-5-phenylbenzene is sourced from PubChem (CID 140908815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).