2-deuterio-1-methyl-4-phenylbenzene

C13H12 — CID 175915490

IUPAC2-deuterio-1-methyl-4-phenylbenzene
SMILES[2H]c1cc(-c2ccccc2)ccc1C
InChIInChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3/i7D
InChIKeyZZLCFHIKESPLTH-WHRKIXHSSA-N
MW169.25 g/mol
LogP3.66
Rot. Bonds1

About 2-deuterio-1-methyl-4-phenylbenzene

2-deuterio-1-methyl-4-phenylbenzene (PubChem CID 175915490) has the molecular formula C13H12 and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-deuterio-1-methyl-4-phenylbenzene.

Molecular Properties

Compound Name2-deuterio-1-methyl-4-phenylbenzene
PubChem CID175915490
Molecular FormulaC13H12
Molecular Weight169.25 g/mol
Exact Mass169.10
IUPAC Name2-deuterio-1-methyl-4-phenylbenzene
SMILES[2H]c1cc(-c2ccccc2)ccc1C
InChIInChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3/i7D
InChIKeyZZLCFHIKESPLTH-WHRKIXHSSA-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 ≤ 500169.25
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-dideuterio-2-methyl-5-phenylbenzene
CID 140908815
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995
1,1'-biphenyl;toluene
CID 18366440
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
dimethylphosphane;1-methyl-4-phenylbenzene
CID 143300886
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
benzene;ethane;1-methyl-4-(4-methylphenyl)benzene
CID 161197560
1-methyl-3-[4-[3-(4-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylbenzene
CID 58892417

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1-methyl-4-phenylbenzene?
The IUPAC name of 2-deuterio-1-methyl-4-phenylbenzene (CID 175915490) is 2-deuterio-1-methyl-4-phenylbenzene.
What is the SMILES notation for 2-deuterio-1-methyl-4-phenylbenzene?
The canonical SMILES for 2-deuterio-1-methyl-4-phenylbenzene is [2H]c1cc(-c2ccccc2)ccc1C.
What is the InChIKey of 2-deuterio-1-methyl-4-phenylbenzene?
The InChIKey is ZZLCFHIKESPLTH-WHRKIXHSSA-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.
What are the key properties of 2-deuterio-1-methyl-4-phenylbenzene?
2-deuterio-1-methyl-4-phenylbenzene has a molecular weight of 169.25 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 2-deuterio-1-methyl-4-phenylbenzene is sourced from PubChem (CID 175915490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).