2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one

C43H38O — CID 174794118

IUPAC2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one
SMILESCc1ccc(C(C(=O)C(c2ccc(C)cc2)C(c2ccccc2)c2ccccc2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H38O/c1-31-23-27-37(28-24-31)41(39(33-15-7-3-8-16-33)34-17-9-4-10-18-34)43(44)42(38-29-25-32(2)26-30-38)40(35-19-11-5-12-20-35)36-21-13-6-14-22-36/h3-30,39-42H,1-2H3
InChIKeyXBWYTJPGGVMQKI-UHFFFAOYSA-N
MW570.78 g/mol
LogP10.40
Rot. Bonds10

About 2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one

2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one (PubChem CID 174794118) has the molecular formula C43H38O and a molecular weight of 570.78 g/mol. Its IUPAC name is 2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one.

Molecular Properties

Compound Name2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one
PubChem CID174794118
Molecular FormulaC43H38O
Molecular Weight570.78 g/mol
Exact Mass570.29
IUPAC Name2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one
SMILESCc1ccc(C(C(=O)C(c2ccc(C)cc2)C(c2ccccc2)c2ccccc2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H38O/c1-31-23-27-37(28-24-31)41(39(33-15-7-3-8-16-33)34-17-9-4-10-18-34)43(44)42(38-29-25-32(2)26-30-38)40(35-19-11-5-12-20-35)36-21-13-6-14-22-36/h3-30,39-42H,1-2H3
InChIKeyXBWYTJPGGVMQKI-UHFFFAOYSA-N
XLogP10.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R,2S)-1-(4-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-aminopropanoate
CID 121463946
(2R,3R)-1-(4-methylphenyl)-2,3-diphenylpentane-1,4-dione
CID 131847928
[(4-methylphenyl)-phenylmethyl] phenyl carbonate
CID 23655369
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
(4-methylphenyl)-phenylmethanesulfonic acid
CID 22237748
(3S)-3-(4-methylphenyl)-3-phenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 2249230
[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 7127648
2,4-dimethylpentan-3-one;toluene
CID 68919843
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
N-[(R)-(4-methylphenyl)-phenylmethyl]formamide
CID 2119878
2-[(dimethylamino)methyl]-3-(4-methylphenyl)-1,3-diphenylpropan-1-one;hydrochloride
CID 18767264

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one?
The IUPAC name of 2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one (CID 174794118) is 2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one.
What is the SMILES notation for 2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one?
The canonical SMILES for 2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one is Cc1ccc(C(C(=O)C(c2ccc(C)cc2)C(c2ccccc2)c2ccccc2)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one?
The InChIKey is XBWYTJPGGVMQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38O/c1-31-23-27-37(28-24-31)41(39(33-15-7-3-8-16-33)34-17-9-4-10-18-34)43(44)42(38-29-25-32(2)26-30-38)40(35-19-11-5-12-20-35)36-21-13-6-14-22-36/h3-30,39-42H,1-2H3.
What are the key properties of 2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one?
2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one has a molecular weight of 570.78 g/mol, XLogP of 10.40, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-methylphenyl)-1,1,5,5-tetraphenylpentan-3-one is sourced from PubChem (CID 174794118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).