1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone

C49H40F3NO2 — CID 86341893

IUPAC1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone
SMILESCOc1ccc(-c2c(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(C)=O)cc3)c(-c3ccncc3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C49H40F3NO2/c1-31(54)32-11-13-34(14-12-32)43-44(36-17-23-40(24-18-36)49(50,51)52)42(33-9-7-6-8-10-33)46(37-19-25-41(55-5)26-20-37)45(47(43)38-27-29-53-30-28-38)35-15-21-39(22-16-35)48(2,3)4/h6-30H,1-5H3
InChIKeyMFGTZGFTHPVJAX-UHFFFAOYSA-N
MW731.86 g/mol
LogP13.61
Rot. Bonds8

About 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone

1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone (PubChem CID 86341893) has the molecular formula C49H40F3NO2 and a molecular weight of 731.86 g/mol. Its IUPAC name is 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone
PubChem CID86341893
Molecular FormulaC49H40F3NO2
Molecular Weight731.86 g/mol
Exact Mass731.30
IUPAC Name1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone
SMILESCOc1ccc(-c2c(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(C)=O)cc3)c(-c3ccncc3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C49H40F3NO2/c1-31(54)32-11-13-34(14-12-32)43-44(36-17-23-40(24-18-36)49(50,51)52)42(33-9-7-6-8-10-33)46(37-19-25-41(55-5)26-20-37)45(47(43)38-27-29-53-30-28-38)35-15-21-39(22-16-35)48(2,3)4/h6-30H,1-5H3
InChIKeyMFGTZGFTHPVJAX-UHFFFAOYSA-N
XLogP13.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.86
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone with MolForge

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Related Compounds

Ave-0118
CID 9811357
Wwl70
CID 17759121
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18794673
3-Pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 68676271
2-[[3-Acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118557887
2-[[3-Acetyl-1-(m-tolylmethyl)pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118557924
2-[[3-Acetyl-1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118557927
2-[[3-Acetyl-1-(o-tolylmethyl)pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118557967
2-[[3-Acetyl-1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118558018
2-[[3-Acetyl-1-(p-tolylmethyl)pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118558069
6-Methoxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-naphthalen-1-one
CID 15072947

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone (CID 86341893) is 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone is COc1ccc(-c2c(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(C)=O)cc3)c(-c3ccncc3)c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone?
The InChIKey is MFGTZGFTHPVJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40F3NO2/c1-31(54)32-11-13-34(14-12-32)43-44(36-17-23-40(24-18-36)49(50,51)52)42(33-9-7-6-8-10-33)46(37-19-25-41(55-5)26-20-37)45(47(43)38-27-29-53-30-28-38)35-15-21-39(22-16-35)48(2,3)4/h6-30H,1-5H3.
What are the key properties of 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone?
1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone has a molecular weight of 731.86 g/mol, XLogP of 13.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-5-phenyl-2-pyridin-4-yl-6-[4-(trifluoromethyl)phenyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 86341893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).