1,1'-biphenyl;ethane;bis(1-phenylethanone)

C32H38O2 — CID 90714339

IUPAC1,1'-biphenyl;ethane;bis(1-phenylethanone)
SMILESCC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.2C8H8O.2C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-7(9)8-5-3-2-4-6-8;2*1-2/h1-10H;2*2-6H,1H3;2*1-2H3
InChIKeyTWFSUKNOMYBYHH-UHFFFAOYSA-N
MW454.65 g/mol
LogP9.18
Rot. Bonds3

About 1,1'-biphenyl;ethane;bis(1-phenylethanone)

1,1'-biphenyl;ethane;bis(1-phenylethanone) (PubChem CID 90714339) has the molecular formula C32H38O2 and a molecular weight of 454.65 g/mol. Its IUPAC name is 1,1'-biphenyl;ethane;bis(1-phenylethanone).

Molecular Properties

Compound Name1,1'-biphenyl;ethane;bis(1-phenylethanone)
PubChem CID90714339
Molecular FormulaC32H38O2
Molecular Weight454.65 g/mol
Exact Mass454.29
IUPAC Name1,1'-biphenyl;ethane;bis(1-phenylethanone)
SMILESCC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.2C8H8O.2C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-7(9)8-5-3-2-4-6-8;2*1-2/h1-10H;2*2-6H,1H3;2*1-2H3
InChIKeyTWFSUKNOMYBYHH-UHFFFAOYSA-N
XLogP9.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-(4-phenylphenyl)ethanone
CID 123256888
ethane;1-phenylethanone;propan-2-one
CID 91456675
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371
1-phenylethanone;hydrate;hydrochloride
CID 21258111
CID 173404741
CID 173404741
acetic acid;1,1'-biphenyl;ethane
CID 91464981

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;ethane;bis(1-phenylethanone)?
The IUPAC name of 1,1'-biphenyl;ethane;bis(1-phenylethanone) (CID 90714339) is 1,1'-biphenyl;ethane;bis(1-phenylethanone).
What is the SMILES notation for 1,1'-biphenyl;ethane;bis(1-phenylethanone)?
The canonical SMILES for 1,1'-biphenyl;ethane;bis(1-phenylethanone) is CC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;ethane;bis(1-phenylethanone)?
The InChIKey is TWFSUKNOMYBYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.2C8H8O.2C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-7(9)8-5-3-2-4-6-8;2*1-2/h1-10H;2*2-6H,1H3;2*1-2H3.
What are the key properties of 1,1'-biphenyl;ethane;bis(1-phenylethanone)?
1,1'-biphenyl;ethane;bis(1-phenylethanone) has a molecular weight of 454.65 g/mol, XLogP of 9.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;ethane;bis(1-phenylethanone) is sourced from PubChem (CID 90714339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).