cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine

C159H285N11O2S2 — CID 159637390

IUPACcumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc(=O)[nH]1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cnccn1.CC(C)c1nc2ccccc2s1.CC(C)c1ncccn1.CC(C)n1ncc2ccccc21
InChIInChI=1S/C13H14.C11H12O.C11H12S.C10H12N2.C10H11NS.C9H12.C8H11NO.3C8H11N.2C7H10N2.24C2H6.CH4/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)12-10-6-4-3-5-9(10)7-11-12;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-8(10)9-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-8-4-3-5-9-7;24*1-2;/h3-10H,1-2H3;3*3-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-6H,1-2H3,(H,9,10);3*3-7H,1-2H3;2*3-6H,1-2H3;24*1-2H3;1H4
InChIKeyMPXLVFUSAKVYBL-UHFFFAOYSA-N
MW2447.24 g/mol
LogP56.97
Rot. Bonds12

About cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine

cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine (PubChem CID 159637390) has the molecular formula C159H285N11O2S2 and a molecular weight of 2447.24 g/mol. Its IUPAC name is cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine.

Molecular Properties

Compound Namecumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine
PubChem CID159637390
Molecular FormulaC159H285N11O2S2
Molecular Weight2447.24 g/mol
Exact Mass2445.20
IUPAC Namecumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc(=O)[nH]1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cnccn1.CC(C)c1nc2ccccc2s1.CC(C)c1ncccn1.CC(C)n1ncc2ccccc21
InChIInChI=1S/C13H14.C11H12O.C11H12S.C10H12N2.C10H11NS.C9H12.C8H11NO.3C8H11N.2C7H10N2.24C2H6.CH4/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)12-10-6-4-3-5-9(10)7-11-12;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-8(10)9-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-8-4-3-5-9-7;24*1-2;/h3-10H,1-2H3;3*3-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-6H,1-2H3,(H,9,10);3*3-7H,1-2H3;2*3-6H,1-2H3;24*1-2H3;1H4
InChIKeyMPXLVFUSAKVYBL-UHFFFAOYSA-N
XLogP56.97
TPSA166.94 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002447.24
LogP ≤ 556.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-3-propan-2-ylbenzene;1-cyclopentyl-3-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;1-(2-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157464689
N-[5-(5-acetyl-2-fluorophenyl)-6-amino-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-benzothiophen-3-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-2-methoxybenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-ethylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-2-yl]-2-pyridinyl]-4-methylbenzamide
CID 159417614
2-tert-butyl-5-propan-2-ylfuran;7,8-difluoro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;8-fluoro-2-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-fluoro-2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole;7-fluoro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-methyl-5-propan-2-yl-2-(trifluoromethyl)thiophene;(5-propan-2-yl-2-pyridinyl) trifluoromethanesulfonate;2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene;5-propan-2-yl-2-(trifluoromethyl)-2,3-dihydro-1-benzofuran;1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)thiophene
CID 161498121
1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
CID 167703604
4-[3-[8-[3-[4,6-Bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118446292
1-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-yl-7-pyridazin-3-yl-6-pyrimidin-2-yl-1-benzothiophen-3-yl]-2H-isoindole
CID 141099597
4-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-7-pyrazin-2-yl-6-pyridazin-3-yl-1-pyrimidin-2-ylindazole
CID 141214726
2-[6-(1-Benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-2-quinazolin-2-yl-4-quinolin-2-ylnaphthalen-1-yl]quinoxaline
CID 141292518
2-[7-[4-[4-Dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline
CID 154939357
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;cinnoline;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydrobenzo[g]quinoline;1,2,3,4-tetrahydrocinnoline;1,2,3,4-tetrahydroquinazoline;bis(1,2,3,4-tetrahydroquinoline)
CID 157055905
benzene;bis(1-benzofuran);1-benzothiophene;7H-cyclopenta[b]pyrazine;bis(5H-cyclopenta[b]pyridine);bis(7H-cyclopenta[b]pyridine);bis(5H-cyclopenta[c]pyridine);bis(7H-cyclopenta[c]pyridine);7H-cyclopenta[d]pyrimidine;ethane;bis(1H-indene);bis(3H-indole);naphthalene;quinoline;bis(thieno[2,3-b]pyridine)
CID 157070988
[1]Benzothiolo[2,3-b]pyrazine;[1]benzothiolo[3,2-b]pyridine;[1]benzothiolo[2,3-c]pyridine;[1]benzothiolo[3,2-c]pyridine;[1]benzothiolo[2,3-d]pyrimidine;[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-methyl-6-phenyl-1,3,5-triazine;ethane;2-methyl-4,6-diphenyl-1,3,5-triazine;2-methyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2,4,6-triphenylpyrimidine;2,4,6-triphenyl-1,3,5-triazine
CID 157071381

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine?
The IUPAC name of cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine (CID 159637390) is cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine.
What is the SMILES notation for cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine?
The canonical SMILES for cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc(=O)[nH]1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1cnccn1.CC(C)c1nc2ccccc2s1.CC(C)c1ncccn1.CC(C)n1ncc2ccccc21.
What is the InChIKey of cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine?
The InChIKey is MPXLVFUSAKVYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C11H12O.C11H12S.C10H12N2.C10H11NS.C9H12.C8H11NO.3C8H11N.2C7H10N2.24C2H6.CH4/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)12-10-6-4-3-5-9(10)7-11-12;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-8(10)9-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-8-4-3-5-9-7;24*1-2;/h3-10H,1-2H3;3*3-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-6H,1-2H3,(H,9,10);3*3-7H,1-2H3;2*3-6H,1-2H3;24*1-2H3;1H4.
What are the key properties of cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine?
cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine has a molecular weight of 2447.24 g/mol, XLogP of 56.97, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;methane;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;1-propan-2-ylindazole;2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one;2-propan-2-ylpyrimidine is sourced from PubChem (CID 159637390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).