ethane;methane;2-methylbutane;tris(2-phenylethylbenzene)

C66H112 — CID 159124725

IUPACethane;methane;2-methylbutane;tris(2-phenylethylbenzene)
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)C.c1ccc(CCc2ccccc2)cc1.c1ccc(CCc2ccccc2)cc1.c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/3C14H14.C5H12.9C2H6.CH4/c3*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-4-5(2)3;9*1-2;/h3*1-10H,11-12H2;5H,4H2,1-3H3;9*1-2H3;1H4
InChIKeyKGDGDFAAVBTUFF-UHFFFAOYSA-N
MW905.62 g/mol
LogP22.34
Rot. Bonds10

About ethane;methane;2-methylbutane;tris(2-phenylethylbenzene)

ethane;methane;2-methylbutane;tris(2-phenylethylbenzene) (PubChem CID 159124725) has the molecular formula C66H112 and a molecular weight of 905.62 g/mol. Its IUPAC name is ethane;methane;2-methylbutane;tris(2-phenylethylbenzene).

Molecular Properties

Compound Nameethane;methane;2-methylbutane;tris(2-phenylethylbenzene)
PubChem CID159124725
Molecular FormulaC66H112
Molecular Weight905.62 g/mol
Exact Mass904.88
IUPAC Nameethane;methane;2-methylbutane;tris(2-phenylethylbenzene)
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)C.c1ccc(CCc2ccccc2)cc1.c1ccc(CCc2ccccc2)cc1.c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/3C14H14.C5H12.9C2H6.CH4/c3*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-4-5(2)3;9*1-2;/h3*1-10H,11-12H2;5H,4H2,1-3H3;9*1-2H3;1H4
InChIKeyKGDGDFAAVBTUFF-UHFFFAOYSA-N
XLogP22.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.62
LogP ≤ 522.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

ethane;methane;2-phenylethylbenzene
CID 158652330
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CID 144519167
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
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CID 18982764
cumene;ethane;methane;propylbenzene
CID 142505404
ethane;2-methylbutane;triphenylsulfanium
CID 165080585
2-methylbutane;methylsulfanylmethylbenzene
CID 143884311
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
3,4-dimethylhexylbenzene
CID 72602417
hafnium;2-phenylethylbenzene
CID 173109801
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CID 162200929

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methylbutane;tris(2-phenylethylbenzene)?
The IUPAC name of ethane;methane;2-methylbutane;tris(2-phenylethylbenzene) (CID 159124725) is ethane;methane;2-methylbutane;tris(2-phenylethylbenzene).
What is the SMILES notation for ethane;methane;2-methylbutane;tris(2-phenylethylbenzene)?
The canonical SMILES for ethane;methane;2-methylbutane;tris(2-phenylethylbenzene) is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)C.c1ccc(CCc2ccccc2)cc1.c1ccc(CCc2ccccc2)cc1.c1ccc(CCc2ccccc2)cc1.
What is the InChIKey of ethane;methane;2-methylbutane;tris(2-phenylethylbenzene)?
The InChIKey is KGDGDFAAVBTUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H14.C5H12.9C2H6.CH4/c3*1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-4-5(2)3;9*1-2;/h3*1-10H,11-12H2;5H,4H2,1-3H3;9*1-2H3;1H4.
What are the key properties of ethane;methane;2-methylbutane;tris(2-phenylethylbenzene)?
ethane;methane;2-methylbutane;tris(2-phenylethylbenzene) has a molecular weight of 905.62 g/mol, XLogP of 22.34, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methylbutane;tris(2-phenylethylbenzene) is sourced from PubChem (CID 159124725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).