bis(1,1'-biphenyl);ethane;phenol;propane

C68H112O3 — CID 159973913

IUPACbis(1,1'-biphenyl);ethane;phenol;propane
SMILESCC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H10.3C6H6O.4C3H8.7C2H6/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;3*7-6-4-2-1-3-5-6;4*1-3-2;7*1-2/h2*1-10H;3*1-5,7H;4*3H2,1-2H3;7*1-2H3
InChIKeyOEXGCAXETJOMAR-UHFFFAOYSA-N
MW977.64 g/mol
LogP23.73
Rot. Bonds2

About bis(1,1'-biphenyl);ethane;phenol;propane

bis(1,1'-biphenyl);ethane;phenol;propane (PubChem CID 159973913) has the molecular formula C68H112O3 and a molecular weight of 977.64 g/mol. Its IUPAC name is bis(1,1'-biphenyl);ethane;phenol;propane.

Molecular Properties

Compound Namebis(1,1'-biphenyl);ethane;phenol;propane
PubChem CID159973913
Molecular FormulaC68H112O3
Molecular Weight977.64 g/mol
Exact Mass976.86
IUPAC Namebis(1,1'-biphenyl);ethane;phenol;propane
SMILESCC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H10.3C6H6O.4C3H8.7C2H6/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;3*7-6-4-2-1-3-5-6;4*1-3-2;7*1-2/h2*1-10H;3*1-5,7H;4*3H2,1-2H3;7*1-2H3
InChIKeyOEXGCAXETJOMAR-UHFFFAOYSA-N
XLogP23.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.64
LogP ≤ 523.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(1,1'-biphenyl);ethane;phenol;propane?
The IUPAC name of bis(1,1'-biphenyl);ethane;phenol;propane (CID 159973913) is bis(1,1'-biphenyl);ethane;phenol;propane.
What is the SMILES notation for bis(1,1'-biphenyl);ethane;phenol;propane?
The canonical SMILES for bis(1,1'-biphenyl);ethane;phenol;propane is CC.CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.CCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of bis(1,1'-biphenyl);ethane;phenol;propane?
The InChIKey is OEXGCAXETJOMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10.3C6H6O.4C3H8.7C2H6/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;3*7-6-4-2-1-3-5-6;4*1-3-2;7*1-2/h2*1-10H;3*1-5,7H;4*3H2,1-2H3;7*1-2H3.
What are the key properties of bis(1,1'-biphenyl);ethane;phenol;propane?
bis(1,1'-biphenyl);ethane;phenol;propane has a molecular weight of 977.64 g/mol, XLogP of 23.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1'-biphenyl);ethane;phenol;propane is sourced from PubChem (CID 159973913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).