cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

C196H256F9N5O9 — CID 158858530

IUPACcumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)C1CCCCC1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(OCC(=O)O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1-c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1cccnc1.CC(C)c1ncccn1.CCC(C)C.CCCCC(C)C.COC(=O)c1ccc(C(C)C)cc1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.[C-]#[N+]c1ccc(C(C)C)cc1
InChIInChI=1S/3C15H16.C12H18.C11H14O3.3C11H14O2.3C10H11F3.2C10H11N.C9H18.C9H12.C8H11N.C7H10N2.C7H16.C5H12/c1-12(2)14-10-6-7-11-15(14)13-8-4-3-5-9-13;1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-4-3-5-10(6-9)14-7-11(12)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-4-9(6-10)7-11;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)7-8-4-3-5-9-7;1-4-5-6-7(2)3;1-4-5(2)3/h3*3-12H,1-2H3;5-10H,1-4H3;3-6,8H,7H2,1-2H3,(H,12,13);3*4-8H,1-3H3;3*3-7H,1-2H3;4-8H,1-2H3;3-6,8H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3
InChIKeyJAJDKZRIFMPHNL-UHFFFAOYSA-N
MW2997.21 g/mol
LogP59.68
Rot. Bonds31

About cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 158858530) has the molecular formula C196H256F9N5O9 and a molecular weight of 2997.21 g/mol. Its IUPAC name is cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Namecumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
PubChem CID158858530
Molecular FormulaC196H256F9N5O9
Molecular Weight2997.21 g/mol
Exact Mass2994.96
IUPAC Namecumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCC(C)C1CCCCC1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(OCC(=O)O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1-c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1cccnc1.CC(C)c1ncccn1.CCC(C)C.CCCCC(C)C.COC(=O)c1ccc(C(C)C)cc1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.[C-]#[N+]c1ccc(C(C)C)cc1
InChIInChI=1S/3C15H16.C12H18.C11H14O3.3C11H14O2.3C10H11F3.2C10H11N.C9H18.C9H12.C8H11N.C7H10N2.C7H16.C5H12/c1-12(2)14-10-6-7-11-15(14)13-8-4-3-5-9-13;1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-4-3-5-10(6-9)14-7-11(12)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-4-9(6-10)7-11;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)7-8-4-3-5-9-7;1-4-5-6-7(2)3;1-4-5(2)3/h3*3-12H,1-2H3;5-10H,1-4H3;3-6,8H,7H2,1-2H3,(H,12,13);3*4-8H,1-3H3;3*3-7H,1-2H3;4-8H,1-2H3;3-6,8H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3
InChIKeyJAJDKZRIFMPHNL-UHFFFAOYSA-N
XLogP59.68
TPSA192.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002997.21
LogP ≤ 559.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene with MolForge

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Related Compounds

1,4-Bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyridine;2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine;1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-(trifluoromethyl)benzene;1-dodecoxy-4-[2-[4-[2-(4-dodecoxy-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene;[4-[2-[4-[2-(4-nonanoyloxyphenyl)ethynyl]phenyl]ethynyl]phenyl] nonanoate;1-[4-[2-[4-[2-(4-nonanoylphenyl)ethynyl]phenyl]ethynyl]phenyl]nonan-1-one;octyl 4-[2-[2-[2-(4-octoxycarbonylphenyl)ethynyl]pyrimidin-5-yl]ethynyl]benzoate
CID 158320799
Cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 158454034
2-[4-(4-Butylphenyl)phenyl]-5-propylpyrimidine;(4-cyano-2-isocyanophenyl) 4-(4-pentylcyclohexyl)benzoate;(3,4-dicyanophenyl) 4-(4-pentylcyclohexyl)benzoate;1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene;1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene
CID 158803608
Cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 159862180
2-[4-(4-Butylphenyl)phenyl]-5-propylpyrimidine;(4-cyano-2-isocyanophenyl) 4-(4-pentylcyclohexyl)benzoate;(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate;(4-cyanophenyl) 4-(4-propylcyclohexyl)benzoate;(3,4-dicyanophenyl) 4-(4-pentylcyclohexyl)benzoate;1-ethoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene;1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-heptyl-4-[2-(4-methoxyphenyl)ethynyl]benzene;(4-methoxyphenyl) 4-(4-heptylcyclohexyl)benzoate;(4-methoxyphenyl) 4-propylcyclohexane-1-carboxylate;1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene;1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 160386789
4-[2-[3-(1,1-Difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-(2-fluorophenyl)pyrimidin-4-yl]benzoic acid;bis(4-[2-(3-methylphenyl)pyrimidin-4-yl]benzoic acid);bis(4-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid)
CID 160883767
Cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 161966365
Tert-butyl 2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetate;2-[[2-cyano-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
CID 163459001
4-[4-(4-Butylphenyl)-2-fluorophenyl]benzonitrile;4-[5-(4-butylphenyl)pyrimidin-2-yl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;2,6-difluoro-4-[4-(2-fluoro-4-propylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile
CID 157620910
(4-Cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;2-(4-fluorophenyl)-5-methylpyrimidine;4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;4-[4-(4-methylphenyl)phenyl]benzonitrile;4-[5-(4-methylphenyl)pyrimidin-2-yl]benzonitrile
CID 158124320
(2,3-Dicyano-4-heptoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;(2,3-dicyano-4-hexoxyphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate;4-(5-nonylpyrimidin-2-yl)benzoic acid
CID 158799487
4-[4-(4-Butylphenyl)-2-fluorophenyl]benzonitrile;(4-cyano-3-fluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-pentylcyclohexane-1-carboxylate;bis((4-cyano-3-fluorophenyl) 4-propylbenzoate);2,6-difluoro-4-(5-propylpyrimidin-2-yl)benzonitrile;4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile
CID 158900982

Frequently Asked Questions

What is the IUPAC name of cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 158858530) is cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(C)C1CCCCC1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(OCC(=O)O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1-c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1cccnc1.CC(C)c1ncccn1.CCC(C)C.CCCCC(C)C.COC(=O)c1ccc(C(C)C)cc1.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.[C-]#[N+]c1ccc(C(C)C)cc1.
What is the InChIKey of cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is JAJDKZRIFMPHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H16.C12H18.C11H14O3.3C11H14O2.3C10H11F3.2C10H11N.C9H18.C9H12.C8H11N.C7H10N2.C7H16.C5H12/c1-12(2)14-10-6-7-11-15(14)13-8-4-3-5-9-13;1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-4-3-5-10(6-9)14-7-11(12)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-4-9(6-10)7-11;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)7-8-4-3-5-9-7;1-4-5-6-7(2)3;1-4-5(2)3/h3*3-12H,1-2H3;5-10H,1-4H3;3-6,8H,7H2,1-2H3,(H,12,13);3*4-8H,1-3H3;3*3-7H,1-2H3;4-8H,1-2H3;3-6,8H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?
cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 2997.21 g/mol, XLogP of 59.68, 31 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1,4-di(propan-2-yl)benzene;1-isocyano-4-propan-2-ylbenzene;2-methylbutane;2-methylhexane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-2-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;3-propan-2-ylbenzonitrile;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 158858530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).