1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride

C140H178AsClF41O26PS6Sb2 — CID 159805389

IUPAC1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride
SMILESC.CC(C)c1ccc(O)cc1.CCCCC.CCCCC.CCOc1ccc(Cc2ccc(C)cc2)cc1.COc1cc(C2CCCC2)cc(OC)c1O.Cc1cc(C(C)C)cc(C)c1O.Cc1ccc(Cc2ccc(Cl)cc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.F.F.F.F.FP(F)(F)(F)F.F[As](F)(F)(F)F.F[Sb](F)(F)(F)F.F[Sb](F)(F)(F)F.O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(O)c1cccc2ccccc12.Oc1ccc(C2CCCC2)cc1
InChIInChI=1S/C16H18O.C14H13Cl.C13H18O3.C11H14O.C11H16O.C10H8O3S.C9H12O.5C7H8.C6HF5O3S.2C5H12.4CHF3O3S.CH4.AsF5.F5P.14FH.H2O.2Sb/c1-3-17-16-10-8-15(9-11-16)12-14-6-4-13(2)5-7-14;1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13;1-15-11-7-10(9-5-3-4-6-9)8-12(16-2)13(11)14;12-11-7-5-10(6-8-11)9-3-1-2-4-9;1-7(2)10-5-8(3)11(12)9(4)6-10;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-7(2)8-3-5-9(10)6-4-8;5*1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2*1-3-5-4-2;4*2-1(3,4)8(5,6)7;;2-1(3,4,5)6;1-6(2,3,4)5;;;;;;;;;;;;;;;;;/h4-11H,3,12H2,1-2H3;2-9H,10H2,1H3;7-9,14H,3-6H2,1-2H3;5-9,12H,1-4H2;5-7,12H,1-4H3;1-7H,(H,11,12,13);3-7,10H,1-2H3;5*2-6H,1H3;(H,12,13,14);2*3-5H2,1-2H3;4*(H,5,6,7);1H4;;;14*1H;1H2;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+5/p-10
InChIKeyMQPJKQVUZDXANZ-UHFFFAOYSA-D
MW3633.13 g/mol
LogP48.19
Rot. Bonds18

About 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride

1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride (PubChem CID 159805389) has the molecular formula C140H178AsClF41O26PS6Sb2 and a molecular weight of 3633.13 g/mol. Its IUPAC name is 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride.

Molecular Properties

Compound Name1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride
PubChem CID159805389
Molecular FormulaC140H178AsClF41O26PS6Sb2
Molecular Weight3633.13 g/mol
Exact Mass3628.70
IUPAC Name1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride
SMILESC.CC(C)c1ccc(O)cc1.CCCCC.CCCCC.CCOc1ccc(Cc2ccc(C)cc2)cc1.COc1cc(C2CCCC2)cc(OC)c1O.Cc1cc(C(C)C)cc(C)c1O.Cc1ccc(Cc2ccc(Cl)cc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.F.F.F.F.FP(F)(F)(F)F.F[As](F)(F)(F)F.F[Sb](F)(F)(F)F.F[Sb](F)(F)(F)F.O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(O)c1cccc2ccccc12.Oc1ccc(C2CCCC2)cc1
InChIInChI=1S/C16H18O.C14H13Cl.C13H18O3.C11H14O.C11H16O.C10H8O3S.C9H12O.5C7H8.C6HF5O3S.2C5H12.4CHF3O3S.CH4.AsF5.F5P.14FH.H2O.2Sb/c1-3-17-16-10-8-15(9-11-16)12-14-6-4-13(2)5-7-14;1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13;1-15-11-7-10(9-5-3-4-6-9)8-12(16-2)13(11)14;12-11-7-5-10(6-8-11)9-3-1-2-4-9;1-7(2)10-5-8(3)11(12)9(4)6-10;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-7(2)8-3-5-9(10)6-4-8;5*1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2*1-3-5-4-2;4*2-1(3,4)8(5,6)7;;2-1(3,4,5)6;1-6(2,3,4)5;;;;;;;;;;;;;;;;;/h4-11H,3,12H2,1-2H3;2-9H,10H2,1H3;7-9,14H,3-6H2,1-2H3;5-9,12H,1-4H2;5-7,12H,1-4H3;1-7H,(H,11,12,13);3-7,10H,1-2H3;5*2-6H,1H3;(H,12,13,14);2*3-5H2,1-2H3;4*(H,5,6,7);1H4;;;14*1H;1H2;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+5/p-10
InChIKeyMQPJKQVUZDXANZ-UHFFFAOYSA-D
XLogP48.19
TPSA466.33 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003633.13
LogP ≤ 548.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride?
The IUPAC name of 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride (CID 159805389) is 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride.
What is the SMILES notation for 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride?
The canonical SMILES for 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride is C.CC(C)c1ccc(O)cc1.CCCCC.CCCCC.CCOc1ccc(Cc2ccc(C)cc2)cc1.COc1cc(C2CCCC2)cc(OC)c1O.Cc1cc(C(C)C)cc(C)c1O.Cc1ccc(Cc2ccc(Cl)cc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.F.F.F.F.FP(F)(F)(F)F.F[As](F)(F)(F)F.F[Sb](F)(F)(F)F.F[Sb](F)(F)(F)F.O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.O=S(=O)(O)c1cccc2ccccc12.Oc1ccc(C2CCCC2)cc1.
What is the InChIKey of 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride?
The InChIKey is MQPJKQVUZDXANZ-UHFFFAOYSA-D. The full InChI is InChI=1S/C16H18O.C14H13Cl.C13H18O3.C11H14O.C11H16O.C10H8O3S.C9H12O.5C7H8.C6HF5O3S.2C5H12.4CHF3O3S.CH4.AsF5.F5P.14FH.H2O.2Sb/c1-3-17-16-10-8-15(9-11-16)12-14-6-4-13(2)5-7-14;1-11-2-4-12(5-3-11)10-13-6-8-14(15)9-7-13;1-15-11-7-10(9-5-3-4-6-9)8-12(16-2)13(11)14;12-11-7-5-10(6-8-11)9-3-1-2-4-9;1-7(2)10-5-8(3)11(12)9(4)6-10;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-7(2)8-3-5-9(10)6-4-8;5*1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;2*1-3-5-4-2;4*2-1(3,4)8(5,6)7;;2-1(3,4,5)6;1-6(2,3,4)5;;;;;;;;;;;;;;;;;/h4-11H,3,12H2,1-2H3;2-9H,10H2,1H3;7-9,14H,3-6H2,1-2H3;5-9,12H,1-4H2;5-7,12H,1-4H3;1-7H,(H,11,12,13);3-7,10H,1-2H3;5*2-6H,1H3;(H,12,13,14);2*3-5H2,1-2H3;4*(H,5,6,7);1H4;;;14*1H;1H2;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+5/p-10.
What are the key properties of 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride?
1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride has a molecular weight of 3633.13 g/mol, XLogP of 48.19, 18 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(4-methylphenyl)methyl]benzene;4-cyclopentyl-2,6-dimethoxyphenol;4-cyclopentylphenol;2,6-dimethyl-4-propan-2-ylphenol;1-ethoxy-4-[(4-methylphenyl)methyl]benzene;methane;naphthalene-1-sulfonic acid;2,3,4,5,6-pentafluorobenzenesulfonic acid;pentafluoro-λ5-arsane;pentafluoro-λ5-phosphane;bis(pentafluoro-λ5-stibane);bis(pentane);4-propan-2-ylphenol;toluene;tetrakis(trifluoromethanesulfonic acid);hydrate;tetrahydrofluoride is sourced from PubChem (CID 159805389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).