tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene

C200H343F2N13O13 — CID 159641429

IUPACtris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)CCCCCCn1ccnc1.CC(C)CCCCn1ccnc1.CC(C)CCCn1ccnc1.CC(C)CCN(C)C.CC(C)CCn1ccnc1.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(CC(=O)O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1CC(=O)O.CC(C)c1ccccn1.CCCC(C)C.CCNCCCC(C)C.CCc1ccc(C(C)C)cc1.COc1cc(C)cc(C)c1C(C)C.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cc(F)c(C(C)C)c(F)c1.Cc1ccc(C(C)C)cn1.Cc1cccnc1C(C)C.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C12H22N2.C12H18O.2C12H18.2C11H14O2.C11H16.C10H12F2.C10H18N2.C10H12O2.C9H16N2.2C9H13N.C9H12.C8H14N2.C8H11N.C8H19N.C7H17N.C6H14.3CO2.13CH4/c1-12(2)7-5-3-4-6-9-14-10-8-13-11-14;1-8(2)12-10(4)6-9(3)7-11(12)13-5;1-8(2)12-10(4)6-9(3)7-11(12)5;1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-5-3-4-9(6-10)7-11(12)13;1-8(2)10-6-4-3-5-9(10)7-11(12)13;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)10-8(11)4-7(3)5-9(10)12;1-10(2)5-3-4-7-12-8-6-11-9-12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-9(2)4-3-6-11-7-5-10-8-11;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-8(3)5-4-6-10-9;1-8(2)9-6-4-3-5-7-9;1-8(2)3-5-10-6-4-9-7-10;1-7(2)8-5-3-4-6-9-8;1-4-9-7-5-6-8(2)3;1-7(2)5-6-8(3)4;1-4-5-6(2)3;3*2-1-3;;;;;;;;;;;;;/h8,10-12H,3-7,9H2,1-2H3;6-8H,1-5H3;6-8H,1-5H3;5-10H,1-4H3;2*3-6,8H,7H2,1-2H3,(H,12,13);5-9H,4H2,1-3H3;4-6H,1-3H3;6,8-10H,3-5,7H2,1-2H3;3-7H,1-2H3,(H,11,12);5,7-9H,3-4,6H2,1-2H3;2*4-7H,1-3H3;3-8H,1-2H3;4,6-8H,3,5H2,1-2H3;3-7H,1-2H3;8-9H,4-7H2,1-3H3;7H,5-6H2,1-4H3;6H,4-5H2,1-3H3;;;;13*1H4
InChIKeyMQKBVWUCYHDVEB-UHFFFAOYSA-N
MW3176.02 g/mol
LogP58.33
Rot. Bonds49

About tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene

tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene (PubChem CID 159641429) has the molecular formula C200H343F2N13O13 and a molecular weight of 3176.02 g/mol. Its IUPAC name is tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Nametris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene
PubChem CID159641429
Molecular FormulaC200H343F2N13O13
Molecular Weight3176.02 g/mol
Exact Mass3173.65
IUPAC Nametris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)CCCCCCn1ccnc1.CC(C)CCCCn1ccnc1.CC(C)CCCn1ccnc1.CC(C)CCN(C)C.CC(C)CCn1ccnc1.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(CC(=O)O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1CC(=O)O.CC(C)c1ccccn1.CCCC(C)C.CCNCCCC(C)C.CCc1ccc(C(C)C)cc1.COc1cc(C)cc(C)c1C(C)C.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cc(F)c(C(C)C)c(F)c1.Cc1ccc(C(C)C)cn1.Cc1cccnc1C(C)C.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C12H22N2.C12H18O.2C12H18.2C11H14O2.C11H16.C10H12F2.C10H18N2.C10H12O2.C9H16N2.2C9H13N.C9H12.C8H14N2.C8H11N.C8H19N.C7H17N.C6H14.3CO2.13CH4/c1-12(2)7-5-3-4-6-9-14-10-8-13-11-14;1-8(2)12-10(4)6-9(3)7-11(12)13-5;1-8(2)12-10(4)6-9(3)7-11(12)5;1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-5-3-4-9(6-10)7-11(12)13;1-8(2)10-6-4-3-5-9(10)7-11(12)13;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)10-8(11)4-7(3)5-9(10)12;1-10(2)5-3-4-7-12-8-6-11-9-12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-9(2)4-3-6-11-7-5-10-8-11;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-8(3)5-4-6-10-9;1-8(2)9-6-4-3-5-7-9;1-8(2)3-5-10-6-4-9-7-10;1-7(2)8-5-3-4-6-9-8;1-4-9-7-5-6-8(2)3;1-7(2)5-6-8(3)4;1-4-5-6(2)3;3*2-1-3;;;;;;;;;;;;;/h8,10-12H,3-7,9H2,1-2H3;6-8H,1-5H3;6-8H,1-5H3;5-10H,1-4H3;2*3-6,8H,7H2,1-2H3,(H,12,13);5-9H,4H2,1-3H3;4-6H,1-3H3;6,8-10H,3-5,7H2,1-2H3;3-7H,1-2H3,(H,11,12);5,7-9H,3-4,6H2,1-2H3;2*4-7H,1-3H3;3-8H,1-2H3;4,6-8H,3,5H2,1-2H3;3-7H,1-2H3;8-9H,4-7H2,1-3H3;7H,5-6H2,1-4H3;6H,4-5H2,1-3H3;;;;13*1H4
InChIKeyMQKBVWUCYHDVEB-UHFFFAOYSA-N
XLogP58.33
TPSA348.77 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds49
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003176.02
LogP ≤ 558.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene with MolForge

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Related Compounds

4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-imidazol-1-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-imidazol-1-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
CID 118021434
Methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 157353277
4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methyl-N-(1-methylcyclopropyl)benzamide
CID 157603548
4-[6-(2,3-Difluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2,3-difluorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 157900638
acetic acid;2-fluoro-N-[2-(2-hydrazinyl-2-oxoethyl)-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;2-fluoro-N-[2-[[4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;hydrazine;N'-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-N,N-dimethylmethanimidamide;methyl 2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]acetate;hydrate
CID 158008682
1,1,1,3,3,3-hexafluoro-2-[3-fluoro-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-methoxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[2-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 158093779
2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate
CID 158205472
6-[2-[2-(1,1-Difluoroethyl)phenyl]ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(4-ethyl-2-methoxyphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;[6-[(2-fluoro-3-methylphenyl)methylamino]imidazo[1,2-a]pyridin-5-yl] formate;6-[2-(2-methoxy-4-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carbonitrile;6-[2-(2-methoxy-4-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 158445304
4-[6-(2-Methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 158632965
4-[6-(2-Methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 158871602
4-[6-(2-Hydroxyphenyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;4-[6-(2-methoxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl-(3,3,3-trifluoropropyl)amino]imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid
CID 158878848
Methyl 2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-phenoxy-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
CID 159042465

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene?
The IUPAC name of tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene (CID 159641429) is tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene.
What is the SMILES notation for tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene?
The canonical SMILES for tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene is C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)CCCCCCn1ccnc1.CC(C)CCCCn1ccnc1.CC(C)CCCn1ccnc1.CC(C)CCN(C)C.CC(C)CCn1ccnc1.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(CC(=O)O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1CC(=O)O.CC(C)c1ccccn1.CCCC(C)C.CCNCCCC(C)C.CCc1ccc(C(C)C)cc1.COc1cc(C)cc(C)c1C(C)C.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cc(F)c(C(C)C)c(F)c1.Cc1ccc(C(C)C)cn1.Cc1cccnc1C(C)C.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene?
The InChIKey is MQKBVWUCYHDVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.C12H18O.2C12H18.2C11H14O2.C11H16.C10H12F2.C10H18N2.C10H12O2.C9H16N2.2C9H13N.C9H12.C8H14N2.C8H11N.C8H19N.C7H17N.C6H14.3CO2.13CH4/c1-12(2)7-5-3-4-6-9-14-10-8-13-11-14;1-8(2)12-10(4)6-9(3)7-11(12)13-5;1-8(2)12-10(4)6-9(3)7-11(12)5;1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-5-3-4-9(6-10)7-11(12)13;1-8(2)10-6-4-3-5-9(10)7-11(12)13;1-4-10-5-7-11(8-6-10)9(2)3;1-6(2)10-8(11)4-7(3)5-9(10)12;1-10(2)5-3-4-7-12-8-6-11-9-12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-9(2)4-3-6-11-7-5-10-8-11;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-8(3)5-4-6-10-9;1-8(2)9-6-4-3-5-7-9;1-8(2)3-5-10-6-4-9-7-10;1-7(2)8-5-3-4-6-9-8;1-4-9-7-5-6-8(2)3;1-7(2)5-6-8(3)4;1-4-5-6(2)3;3*2-1-3;;;;;;;;;;;;;/h8,10-12H,3-7,9H2,1-2H3;6-8H,1-5H3;6-8H,1-5H3;5-10H,1-4H3;2*3-6,8H,7H2,1-2H3,(H,12,13);5-9H,4H2,1-3H3;4-6H,1-3H3;6,8-10H,3-5,7H2,1-2H3;3-7H,1-2H3,(H,11,12);5,7-9H,3-4,6H2,1-2H3;2*4-7H,1-3H3;3-8H,1-2H3;4,6-8H,3,5H2,1-2H3;3-7H,1-2H3;8-9H,4-7H2,1-3H3;7H,5-6H2,1-4H3;6H,4-5H2,1-3H3;;;;13*1H4.
What are the key properties of tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene?
tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene has a molecular weight of 3176.02 g/mol, XLogP of 58.33, 49 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);cumene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;1,2-di(propan-2-yl)benzene;N-ethyl-4-methylpentan-1-amine;1-ethyl-4-propan-2-ylbenzene;methane;1-methoxy-3,5-dimethyl-2-propan-2-ylbenzene;1-(3-methylbutyl)imidazole;1-(5-methylhexyl)imidazole;1-(7-methyloctyl)imidazole;2-methylpentane;1-(4-methylpentyl)imidazole;2-methyl-5-propan-2-ylpyridine;3-methyl-2-propan-2-ylpyridine;3-propan-2-ylbenzoic acid;2-(2-propan-2-ylphenyl)acetic acid;2-(3-propan-2-ylphenyl)acetic acid;2-propan-2-ylpyridine;N,N,3-trimethylbutan-1-amine;1,3,5-trimethyl-2-propan-2-ylbenzene is sourced from PubChem (CID 159641429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).