ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)

C52H92O3 — CID 157439447

IUPACethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)
SMILESC.C.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.Cc1ccccc1O.Cc1ccccc1O.Cc1ccccc1O
InChIInChI=1S/2C10H16.3C7H8O.4C2H6.3CH4/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;3*1-6-4-2-3-5-7(6)8;4*1-2;;;/h2*7-10H,1-6H2;3*2-5,8H,1H3;4*1-2H3;3*1H4
InChIKeyBRMLYPXFKJMTDD-UHFFFAOYSA-N
MW765.31 g/mol
LogP16.78
Rot. Bonds

About ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)

ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane) (PubChem CID 157439447) has the molecular formula C52H92O3 and a molecular weight of 765.31 g/mol. Its IUPAC name is ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane).

Molecular Properties

Compound Nameethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)
PubChem CID157439447
Molecular FormulaC52H92O3
Molecular Weight765.31 g/mol
Exact Mass764.70
IUPAC Nameethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)
SMILESC.C.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.Cc1ccccc1O.Cc1ccccc1O.Cc1ccccc1O
InChIInChI=1S/2C10H16.3C7H8O.4C2H6.3CH4/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;3*1-6-4-2-3-5-7(6)8;4*1-2;;;/h2*7-10H,1-6H2;3*2-5,8H,1H3;4*1-2H3;3*1H4
InChIKeyBRMLYPXFKJMTDD-UHFFFAOYSA-N
XLogP16.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.31
LogP ≤ 516.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)?
The IUPAC name of ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane) (CID 157439447) is ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane).
What is the SMILES notation for ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)?
The canonical SMILES for ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane) is C.C.C.C1CC2C3CCC(C3)C2C1.C1CC2C3CCC(C3)C2C1.CC.CC.CC.CC.Cc1ccccc1O.Cc1ccccc1O.Cc1ccccc1O.
What is the InChIKey of ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)?
The InChIKey is BRMLYPXFKJMTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16.3C7H8O.4C2H6.3CH4/c2*1-2-9-7-4-5-8(6-7)10(9)3-1;3*1-6-4-2-3-5-7(6)8;4*1-2;;;/h2*7-10H,1-6H2;3*2-5,8H,1H3;4*1-2H3;3*1H4.
What are the key properties of ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane)?
ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane) has a molecular weight of 765.31 g/mol, XLogP of 16.78, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;tris(2-methylphenol);bis(tricyclo[5.2.1.02,6]decane) is sourced from PubChem (CID 157439447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).