benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene

C60H106 — CID 160690340

IUPACbenzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C13H12.C12H10.C10H8.12C2H6.CH4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;12*1-2;/h1-10H,11H2;1-10H;1-8H;12*1-2H3;1H4
InChIKeyRPIAAFLZJDGQRN-UHFFFAOYSA-N
MW827.51 g/mol
LogP22.42
Rot. Bonds3

About benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene

benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene (PubChem CID 160690340) has the molecular formula C60H106 and a molecular weight of 827.51 g/mol. Its IUPAC name is benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene.

Molecular Properties

Compound Namebenzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene
PubChem CID160690340
Molecular FormulaC60H106
Molecular Weight827.51 g/mol
Exact Mass826.83
IUPAC Namebenzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C13H12.C12H10.C10H8.12C2H6.CH4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;12*1-2;/h1-10H,11H2;1-10H;1-8H;12*1-2H3;1H4
InChIKeyRPIAAFLZJDGQRN-UHFFFAOYSA-N
XLogP22.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.51
LogP ≤ 522.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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1,1'-biphenyl;ethane;naphthalene
CID 160802649
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CID 91406396
1,1'-biphenyl;ethylbenzene;naphthalene
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benzylbenzene;ethane;methanamine
CID 54117827
1,4-bis(4-benzylphenyl)benzene
CID 58251041
benzene;ethane;methane;naphthalene
CID 162063718
phenyl(113C)methylbenzene
CID 11194569
benzene;1,1'-biphenyl;ethane;methane
CID 161215689
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CID 159187560

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene?
The IUPAC name of benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene (CID 160690340) is benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene.
What is the SMILES notation for benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene?
The canonical SMILES for benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccccc2)cc1.c1ccc(Cc2ccccc2)cc1.c1ccc2ccccc2c1.
What is the InChIKey of benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene?
The InChIKey is RPIAAFLZJDGQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C12H10.C10H8.12C2H6.CH4/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;12*1-2;/h1-10H,11H2;1-10H;1-8H;12*1-2H3;1H4.
What are the key properties of benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene?
benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene has a molecular weight of 827.51 g/mol, XLogP of 22.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;1,1'-biphenyl;ethane;methane;naphthalene is sourced from PubChem (CID 160690340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).