(3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone

C66H62F6O4S — CID 90875832

IUPAC(3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone
SMILESCc1ccc(C(=O)c2ccc(CCc3ccc(Oc4cc(C)c(C)c(Cc5cc(S(=O)(=O)c6ccc(-c7ccc(C(c8ccc(C)c(C)c8)(C(F)(F)F)C(F)(F)F)cc7C)c(C)c6)ccc5C)c4)cc3C)c(C)c2)cc1C
InChIInChI=1S/C66H62F6O4S/c1-38-12-15-51(28-41(38)4)63(73)52-19-18-49(44(7)29-52)16-17-50-20-23-57(33-45(50)8)76-58-32-43(6)48(11)54(36-58)35-53-37-60(24-14-40(53)3)77(74,75)59-25-27-62(47(10)34-59)61-26-22-56(31-46(61)9)64(65(67,68)69,66(70,71)72)55-21-13-39(2)42(5)30-55/h12-15,18-34,36-37H,16-17,35H2,1-11H3
InChIKeyBXENAXUEADEMHC-UHFFFAOYSA-N
MW1065.27 g/mol
LogP17.39
Rot. Bonds14

About (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone

(3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone (PubChem CID 90875832) has the molecular formula C66H62F6O4S and a molecular weight of 1065.27 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone
PubChem CID90875832
Molecular FormulaC66H62F6O4S
Molecular Weight1065.27 g/mol
Exact Mass1064.43
IUPAC Name(3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone
SMILESCc1ccc(C(=O)c2ccc(CCc3ccc(Oc4cc(C)c(C)c(Cc5cc(S(=O)(=O)c6ccc(-c7ccc(C(c8ccc(C)c(C)c8)(C(F)(F)F)C(F)(F)F)cc7C)c(C)c6)ccc5C)c4)cc3C)c(C)c2)cc1C
InChIInChI=1S/C66H62F6O4S/c1-38-12-15-51(28-41(38)4)63(73)52-19-18-49(44(7)29-52)16-17-50-20-23-57(33-45(50)8)76-58-32-43(6)48(11)54(36-58)35-53-37-60(24-14-40(53)3)77(74,75)59-25-27-62(47(10)34-59)61-26-22-56(31-46(61)9)64(65(67,68)69,66(70,71)72)55-21-13-39(2)42(5)30-55/h12-15,18-34,36-37H,16-17,35H2,1-11H3
InChIKeyBXENAXUEADEMHC-UHFFFAOYSA-N
XLogP17.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.27
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
Methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027153
trifluoromethyl (8S,9S,13S,14S,17S)-13-methyl-17-(4-phenoxybenzoyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
CID 22871647
1-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 53787001
[2,6-Difluoro-4-[4-[5-(4-hexylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]phenyl] butanoate
CID 57654725
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentamethylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2,3,5,6-tetramethylphenyl]sulfonyl-2,3,4,5,6-pentamethylbenzene
CID 57679067
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57737974
4-[2-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-5-methoxyphenyl]benzenesulfonic acid
CID 57822743
5-[[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid
CID 57903623
2,2-Dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate
CID 58159358
[5-[3-Methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid
CID 58185860
1-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 58203131

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone (CID 90875832) is (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone is Cc1ccc(C(=O)c2ccc(CCc3ccc(Oc4cc(C)c(C)c(Cc5cc(S(=O)(=O)c6ccc(-c7ccc(C(c8ccc(C)c(C)c8)(C(F)(F)F)C(F)(F)F)cc7C)c(C)c6)ccc5C)c4)cc3C)c(C)c2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone?
The InChIKey is BXENAXUEADEMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62F6O4S/c1-38-12-15-51(28-41(38)4)63(73)52-19-18-49(44(7)29-52)16-17-50-20-23-57(33-45(50)8)76-58-32-43(6)48(11)54(36-58)35-53-37-60(24-14-40(53)3)77(74,75)59-25-27-62(47(10)34-59)61-26-22-56(31-46(61)9)64(65(67,68)69,66(70,71)72)55-21-13-39(2)42(5)30-55/h12-15,18-34,36-37H,16-17,35H2,1-11H3.
What are the key properties of (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone?
(3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone has a molecular weight of 1065.27 g/mol, XLogP of 17.39, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-[2-[4-[3-[[5-[4-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-3-methylphenyl]sulfonyl-2-methylphenyl]methyl]-4,5-dimethylphenoxy]-2-methylphenyl]ethyl]-3-methylphenyl]methanone is sourced from PubChem (CID 90875832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).