2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile

C53H37F12NO6S — CID 58755473

IUPAC2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile
SMILESCOc1ccc(C(c2ccc(Oc3cccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C)c7)cc6C)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C53H37F12NO6S/c1-31-8-25-42(28-32(31)2)73(67,68)43-26-27-45(33(3)29-43)70-39-19-11-35(12-20-39)49(52(60,61)62,53(63,64)65)37-15-23-41(24-16-37)72-47-7-5-6-46(44(47)30-66)71-40-21-13-36(14-22-40)48(50(54,55)56,51(57,58)59)34-9-17-38(69-4)18-10-34/h5-29H,1-4H3
InChIKeyAXEAVZFCTGBHSI-UHFFFAOYSA-N
MW1043.92 g/mol
LogP15.52
Rot. Bonds13

About 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile

2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile (PubChem CID 58755473) has the molecular formula C53H37F12NO6S and a molecular weight of 1043.92 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile
PubChem CID58755473
Molecular FormulaC53H37F12NO6S
Molecular Weight1043.92 g/mol
Exact Mass1043.21
IUPAC Name2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile
SMILESCOc1ccc(C(c2ccc(Oc3cccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C)c7)cc6C)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C53H37F12NO6S/c1-31-8-25-42(28-32(31)2)73(67,68)43-26-27-45(33(3)29-43)70-39-19-11-35(12-20-39)49(52(60,61)62,53(63,64)65)37-15-23-41(24-16-37)72-47-7-5-6-46(44(47)30-66)71-40-21-13-36(14-22-40)48(50(54,55)56,51(57,58)59)34-9-17-38(69-4)18-10-34/h5-29H,1-4H3
InChIKeyAXEAVZFCTGBHSI-UHFFFAOYSA-N
XLogP15.52
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.92
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile 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

2-[3-[4-(1,1,2,2,2-Pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene
CID 57070145
1-[3-[4-(1,1,2,2,2-Pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene
CID 57307951
5-[4-[4-[2-[4-[2-Cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid
CID 57616651
1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659
1-Methyl-4-[4-[4-[4-[4-[4-[4-[1,1,3,3-tetrafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 57616677
2-[4-(4-Methoxyphenyl)phenoxy]-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile
CID 58185830
1,2,4,5-Tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2-methyl-3-[4-[4-(2,3,5,6-tetrafluoro-4-methylsulfonylphenoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 58185856
2-[4-[1,1,1-Trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[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]benzonitrile
CID 58185879
2,6-Bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfonylphenoxy]phenyl]phenoxy]benzonitrile
CID 58185896
1,2,4,5-Tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 58185903
4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-phenylphenyl]propan-2-yl]-1-methoxy-2-phenylbenzene
CID 58291356
2-[4-[4-[2-Cyano-3-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]sulfonylphenoxy]-6-methylbenzonitrile
CID 58340319

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile?
The IUPAC name of 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile (CID 58755473) is 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile is COc1ccc(C(c2ccc(Oc3cccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C)c7)cc6C)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile?
The InChIKey is AXEAVZFCTGBHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37F12NO6S/c1-31-8-25-42(28-32(31)2)73(67,68)43-26-27-45(33(3)29-43)70-39-19-11-35(12-20-39)49(52(60,61)62,53(63,64)65)37-15-23-41(24-16-37)72-47-7-5-6-46(44(47)30-66)71-40-21-13-36(14-22-40)48(50(54,55)56,51(57,58)59)34-9-17-38(69-4)18-10-34/h5-29H,1-4H3.
What are the key properties of 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile?
2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile has a molecular weight of 1043.92 g/mol, XLogP of 15.52, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 58755473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).