benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene

C24H30 — CID 162004337

IUPACbenzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene
SMILESCCCc1ccccc1.[2H]c1c([2H])c([2H])c(C([2H])([2H])C([2H])([2H])C)c([2H])c1[2H].c1ccccc1
InChIInChI=1S/2C9H12.C6H6/c2*1-2-6-9-7-4-3-5-8-9;1-2-4-6-5-3-1/h2*3-5,7-8H,2,6H2,1H3;1-6H/i2D2,3D,4D,5D,6D2,7D,8D;;
InChIKeyYSPYFIZYDWAVKW-OJUANESTSA-N
MW327.56 g/mol
LogP6.96
Rot. Bonds4

About benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene

benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene (PubChem CID 162004337) has the molecular formula C24H30 and a molecular weight of 327.56 g/mol. Its IUPAC name is benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene.

Molecular Properties

Compound Namebenzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene
PubChem CID162004337
Molecular FormulaC24H30
Molecular Weight327.56 g/mol
Exact Mass327.29
IUPAC Namebenzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene
SMILESCCCc1ccccc1.[2H]c1c([2H])c([2H])c(C([2H])([2H])C([2H])([2H])C)c([2H])c1[2H].c1ccccc1
InChIInChI=1S/2C9H12.C6H6/c2*1-2-6-9-7-4-3-5-8-9;1-2-4-6-5-3-1/h2*3-5,7-8H,2,6H2,1H3;1-6H/i2D2,3D,4D,5D,6D2,7D,8D;;
InChIKeyYSPYFIZYDWAVKW-OJUANESTSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.56
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene?
The IUPAC name of benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene (CID 162004337) is benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene.
What is the SMILES notation for benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene?
The canonical SMILES for benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene is CCCc1ccccc1.[2H]c1c([2H])c([2H])c(C([2H])([2H])C([2H])([2H])C)c([2H])c1[2H].c1ccccc1.
What is the InChIKey of benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene?
The InChIKey is YSPYFIZYDWAVKW-OJUANESTSA-N. The full InChI is InChI=1S/2C9H12.C6H6/c2*1-2-6-9-7-4-3-5-8-9;1-2-4-6-5-3-1/h2*3-5,7-8H,2,6H2,1H3;1-6H/i2D2,3D,4D,5D,6D2,7D,8D;;.
What are the key properties of benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene?
benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene has a molecular weight of 327.56 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,2,3,4,5-pentadeuterio-6-(1,1,2,2-tetradeuteriopropyl)benzene;propylbenzene is sourced from PubChem (CID 162004337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).