methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one

C78H99N7OS — CID 158339685

IUPACmethane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one
SMILESC.CC(C)c1ccc2c(c1)=NCN=2.CC(C)c1ccc2c(c1)C(C)(C)C(=O)N2C.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2ncsc2c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C14H19NO.C12H13N.C11H12N2.C10H12N2.C10H11NS.2C10H14.CH4/c1-9(2)10-6-7-12-11(8-10)14(3,4)13(16)15(12)5;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)10-6-4-9(3)5-7-10;/h6-9H,1-5H3;3-9H,1-2H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;2*4-8H,1-3H3;1H4
InChIKeyGQZWEQDHXRGHMA-UHFFFAOYSA-N
MW1182.76 g/mol
LogP20.49
Rot. Bonds7

About methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one

methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one (PubChem CID 158339685) has the molecular formula C78H99N7OS and a molecular weight of 1182.76 g/mol. Its IUPAC name is methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one.

Molecular Properties

Compound Namemethane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one
PubChem CID158339685
Molecular FormulaC78H99N7OS
Molecular Weight1182.76 g/mol
Exact Mass1181.76
IUPAC Namemethane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one
SMILESC.CC(C)c1ccc2c(c1)=NCN=2.CC(C)c1ccc2c(c1)C(C)(C)C(=O)N2C.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2ncsc2c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C14H19NO.C12H13N.C11H12N2.C10H12N2.C10H11NS.2C10H14.CH4/c1-9(2)10-6-7-12-11(8-10)14(3,4)13(16)15(12)5;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)10-6-4-9(3)5-7-10;/h6-9H,1-5H3;3-9H,1-2H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;2*4-8H,1-3H3;1H4
InChIKeyGQZWEQDHXRGHMA-UHFFFAOYSA-N
XLogP20.49
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.76
LogP ≤ 520.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-2-phenyl-N-quinolin-8-ylbutanamide
CID 176430223
6-[3-(1,3-Benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 165111896
2-[3-Carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
CID 58480008
2-[3-(1,3-Benzothiazol-2-yl)-5-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,3-benzothiazole
CID 139455067
[3-(2-Methyl-1,3-benzothiazol-6-yl)quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 157698284
6,7-Dimethyl-2,3,3a,7a-tetrahydroinden-1-one;4,5-dimethyl-1-benzothiophene;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,6,7-trimethylindole
CID 160183759
5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indene;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline
CID 160418493
4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium
CID 160685914
4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethylindole
CID 161206577
4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;methane;1,4,5-trimethylindole;1,6,7-trimethylindole
CID 161521764
6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indene;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline
CID 161889800
bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole
CID 162202963

Frequently Asked Questions

What is the IUPAC name of methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one?
The IUPAC name of methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one (CID 158339685) is methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one.
What is the SMILES notation for methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one?
The canonical SMILES for methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one is C.CC(C)c1ccc2c(c1)=NCN=2.CC(C)c1ccc2c(c1)C(C)(C)C(=O)N2C.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2ncsc2c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one?
The InChIKey is GQZWEQDHXRGHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C12H13N.C11H12N2.C10H12N2.C10H11NS.2C10H14.CH4/c1-9(2)10-6-7-12-11(8-10)14(3,4)13(16)15(12)5;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-8(2)10-6-4-9(3)5-7-10;/h6-9H,1-5H3;3-9H,1-2H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;2*4-8H,1-3H3;1H4.
What are the key properties of methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one?
methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one has a molecular weight of 1182.76 g/mol, XLogP of 20.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one is sourced from PubChem (CID 158339685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).