ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene)

C214H227F15N3O13S4+3 — CID 157090001

IUPACethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene)
SMILESC=C(C)c1ccc(C(F)(F)F)cc1.CC.CC.CC(=O)c1ccc(C(F)(F)F)cc1.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(C[N+](C)(C)C)cc1.CCc1ccc(C[N+](C)(C)C)cc1.CCc1ccc(C[N+](C)(C)C)cc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C)cc1.Cc1ccc(C)cc1.c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2-c2ccccc2)cc1.c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/2C54H38.3C12H20N.C10H9F3.C9H7F3O.3C9H9F3.2C8H10.2C2H6.4CH4O3S/c2*1-7-19-39(20-8-1)47-35-37-49(41-23-11-3-12-24-41)53(51(47)43-27-15-5-16-28-43)45-31-33-46(34-32-45)54-50(42-25-13-4-14-26-42)38-36-48(40-21-9-2-10-22-40)52(54)44-29-17-6-18-30-44;3*1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-6(13)7-2-4-8(5-3-7)9(10,11)12;3*1-2-7-3-5-8(6-4-7)9(10,11)12;2*1-7-3-5-8(2)6-4-7;2*1-2;4*1-5(2,3)4/h2*1-38H;3*6-9H,5,10H2,1-4H3;3-6H,1H2,2H3;2-5H,1H3;3*3-6H,2H2,1H3;2*3-6H,1-2H3;2*1-2H3;4*1H3,(H,2,3,4)/q;;3*+1;;;;;;;;;;;;;
InChIKeyVPWXTLXGCRWXFL-UHFFFAOYSA-N
MW3462.42 g/mol
LogP58.54
Rot. Bonds30

About ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene)

ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene) (PubChem CID 157090001) has the molecular formula C214H227F15N3O13S4+3 and a molecular weight of 3462.42 g/mol. Its IUPAC name is ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene).

Molecular Properties

Compound Nameethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene)
PubChem CID157090001
Molecular FormulaC214H227F15N3O13S4+3
Molecular Weight3462.42 g/mol
Exact Mass3459.58
IUPAC Nameethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene)
SMILESC=C(C)c1ccc(C(F)(F)F)cc1.CC.CC.CC(=O)c1ccc(C(F)(F)F)cc1.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(C[N+](C)(C)C)cc1.CCc1ccc(C[N+](C)(C)C)cc1.CCc1ccc(C[N+](C)(C)C)cc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C)cc1.Cc1ccc(C)cc1.c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2-c2ccccc2)cc1.c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/2C54H38.3C12H20N.C10H9F3.C9H7F3O.3C9H9F3.2C8H10.2C2H6.4CH4O3S/c2*1-7-19-39(20-8-1)47-35-37-49(41-23-11-3-12-24-41)53(51(47)43-27-15-5-16-28-43)45-31-33-46(34-32-45)54-50(42-25-13-4-14-26-42)38-36-48(40-21-9-2-10-22-40)52(54)44-29-17-6-18-30-44;3*1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-6(13)7-2-4-8(5-3-7)9(10,11)12;3*1-2-7-3-5-8(6-4-7)9(10,11)12;2*1-7-3-5-8(2)6-4-7;2*1-2;4*1-5(2,3)4/h2*1-38H;3*6-9H,5,10H2,1-4H3;3-6H,1H2,2H3;2-5H,1H3;3*3-6H,2H2,1H3;2*3-6H,1-2H3;2*1-2H3;4*1H3,(H,2,3,4)/q;;3*+1;;;;;;;;;;;;;
InChIKeyVPWXTLXGCRWXFL-UHFFFAOYSA-N
XLogP58.54
TPSA234.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms249
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003462.42
LogP ≤ 558.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene)?
The IUPAC name of ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene) (CID 157090001) is ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene).
What is the SMILES notation for ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene)?
The canonical SMILES for ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene) is C=C(C)c1ccc(C(F)(F)F)cc1.CC.CC.CC(=O)c1ccc(C(F)(F)F)cc1.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(C(F)(F)F)cc1.CCc1ccc(C[N+](C)(C)C)cc1.CCc1ccc(C[N+](C)(C)C)cc1.CCc1ccc(C[N+](C)(C)C)cc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.Cc1ccc(C)cc1.Cc1ccc(C)cc1.c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2-c2ccccc2)cc1.c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-c4c(-c5ccccc5)ccc(-c5ccccc5)c4-c4ccccc4)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene)?
The InChIKey is VPWXTLXGCRWXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H38.3C12H20N.C10H9F3.C9H7F3O.3C9H9F3.2C8H10.2C2H6.4CH4O3S/c2*1-7-19-39(20-8-1)47-35-37-49(41-23-11-3-12-24-41)53(51(47)43-27-15-5-16-28-43)45-31-33-46(34-32-45)54-50(42-25-13-4-14-26-42)38-36-48(40-21-9-2-10-22-40)52(54)44-29-17-6-18-30-44;3*1-5-11-6-8-12(9-7-11)10-13(2,3)4;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-6(13)7-2-4-8(5-3-7)9(10,11)12;3*1-2-7-3-5-8(6-4-7)9(10,11)12;2*1-7-3-5-8(2)6-4-7;2*1-2;4*1-5(2,3)4/h2*1-38H;3*6-9H,5,10H2,1-4H3;3-6H,1H2,2H3;2-5H,1H3;3*3-6H,2H2,1H3;2*3-6H,1-2H3;2*1-2H3;4*1H3,(H,2,3,4)/q;;3*+1;;;;;;;;;;;;;.
What are the key properties of ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene)?
ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene) has a molecular weight of 3462.42 g/mol, XLogP of 58.54, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris((4-ethylphenyl)methyl-trimethylazanium);tris(1-ethyl-4-(trifluoromethyl)benzene);methanesulfonic acid;1-prop-1-en-2-yl-4-(trifluoromethyl)benzene;1-[4-(trifluoromethyl)phenyl]ethanone;bis(1,2,4-triphenyl-3-[4-(2,3,6-triphenylphenyl)phenyl]benzene);bis(1,4-xylene) is sourced from PubChem (CID 157090001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).