benzylbenzene;propane;toluene

C29H44 — CID 90753545

IUPACbenzylbenzene;propane;toluene
SMILESCCC.CCC.CCC.Cc1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C7H8.3C3H8/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7-5-3-2-4-6-7;3*1-3-2/h1-10H,11H2;2-6H,1H3;3*3H2,1-2H3
InChIKeySPIPPIAKUZPKNA-UHFFFAOYSA-N
MW392.67 g/mol
LogP9.52
Rot. Bonds2

About benzylbenzene;propane;toluene

benzylbenzene;propane;toluene (PubChem CID 90753545) has the molecular formula C29H44 and a molecular weight of 392.67 g/mol. Its IUPAC name is benzylbenzene;propane;toluene.

Molecular Properties

Compound Namebenzylbenzene;propane;toluene
PubChem CID90753545
Molecular FormulaC29H44
Molecular Weight392.67 g/mol
Exact Mass392.34
IUPAC Namebenzylbenzene;propane;toluene
SMILESCCC.CCC.CCC.Cc1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C7H8.3C3H8/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7-5-3-2-4-6-7;3*1-3-2/h1-10H,11H2;2-6H,1H3;3*3H2,1-2H3
InChIKeySPIPPIAKUZPKNA-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-benzyl-4-methylbenzene;toluene
CID 144690555
benzene;propane;toluene
CID 91053661
propane;toluene
CID 91364516
propane;toluene
CID 91263172
ethane;propane;toluene
CID 91304114
ethane;propane;toluene
CID 54475116
benzene;ethane;propane;toluene
CID 161363335
ethylbenzene;methane;propane;toluene
CID 159984760
ethane;ethene;1-methyl-4-[(4-phenylphenyl)methyl]benzene;propane;toluene
CID 143037410
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
phenyl(113C)methylbenzene
CID 11194569
ethane;ethylbenzene;toluene
CID 159408087

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;propane;toluene?
The IUPAC name of benzylbenzene;propane;toluene (CID 90753545) is benzylbenzene;propane;toluene.
What is the SMILES notation for benzylbenzene;propane;toluene?
The canonical SMILES for benzylbenzene;propane;toluene is CCC.CCC.CCC.Cc1ccccc1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;propane;toluene?
The InChIKey is SPIPPIAKUZPKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C7H8.3C3H8/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7-5-3-2-4-6-7;3*1-3-2/h1-10H,11H2;2-6H,1H3;3*3H2,1-2H3.
What are the key properties of benzylbenzene;propane;toluene?
benzylbenzene;propane;toluene has a molecular weight of 392.67 g/mol, XLogP of 9.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;propane;toluene is sourced from PubChem (CID 90753545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).