bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole

C94H131N15OS — CID 160720045

IUPACbis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
SMILESC=C1CC(CC(C)(C)C)=NN1.C=C1Nc2ccc(C(C)(C)C)cc2O1.C=C1Nc2ccc(C(C)(C)C)cc2S1.CC(C)(C)Cc1ccn[nH]1.CC(C)(C)Cc1ncn[nH]1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H15NO.C12H15NS.2C12H15N.2C11H14N2.C9H16N2.C8H14N2.C7H13N3/c2*1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7-5-8(11-10-7)6-9(2,3)4;1-8(2,3)6-7-4-5-9-10-7;1-7(2,3)4-6-8-5-9-10-6/h2*5-7,13H,1H2,2-4H3;2*4-8,13H,1-3H3;2*4-7H,1-3H3,(H,12,13);10H,1,5-6H2,2-4H3;4-5H,6H2,1-3H3,(H,9,10);5H,4H2,1-3H3,(H,8,9,10)
InChIKeyRSZFRZHSOXGMNH-UHFFFAOYSA-N
MW1519.25 g/mol
LogP25.56
Rot. Bonds3

About bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole

bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole (PubChem CID 160720045) has the molecular formula C94H131N15OS and a molecular weight of 1519.25 g/mol. Its IUPAC name is bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Namebis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
PubChem CID160720045
Molecular FormulaC94H131N15OS
Molecular Weight1519.25 g/mol
Exact Mass1518.04
IUPAC Namebis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
SMILESC=C1CC(CC(C)(C)C)=NN1.C=C1Nc2ccc(C(C)(C)C)cc2O1.C=C1Nc2ccc(C(C)(C)C)cc2S1.CC(C)(C)Cc1ccn[nH]1.CC(C)(C)Cc1ncn[nH]1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H15NO.C12H15NS.2C12H15N.2C11H14N2.C9H16N2.C8H14N2.C7H13N3/c2*1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7-5-8(11-10-7)6-9(2,3)4;1-8(2,3)6-7-4-5-9-10-7;1-7(2,3)4-6-8-5-9-10-6/h2*5-7,13H,1H2,2-4H3;2*4-8,13H,1-3H3;2*4-7H,1-3H3,(H,12,13);10H,1,5-6H2,2-4H3;4-5H,6H2,1-3H3,(H,9,10);5H,4H2,1-3H3,(H,8,9,10)
InChIKeyRSZFRZHSOXGMNH-UHFFFAOYSA-N
XLogP25.56
TPSA216.87 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001519.25
LogP ≤ 525.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole with MolForge

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Related Compounds

3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine
CID 137245142
3-chloro-5-propan-2-yl-2H-indazole;4-chloro-5-propan-2-yl-1H-indole;2-methylidene-6-propan-2-yl-3H-1,3-benzothiazole;2-methylidene-6-propan-2-yl-3H-1,3-benzoxazole;2-methylidene-5-propan-2-yl-1,3-dihydroindole;2-methyl-6-propan-2-yl-1,3-benzothiazole;bis(3-methyl-5-propan-2-yl-2H-indazole);7-methyl-5-propan-2-yl-1H-indole;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;bis(6-propan-2-yl-1H-benzimidazole);4-propan-2-yl-1H-indole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 157177145
2-methylidene-6-propan-2-yl-3H-1,3-benzothiazole;2-methylidene-6-propan-2-yl-3H-1,3-benzoxazole;4-(2-methylpropyl)-2H-triazole;5-(2-methylpropyl)-1H-1,2,4-triazole;5-propan-2-yl-1H-imidazo[4,5-b]pyridine;6-propan-2-yl-1H-imidazo[4,5-b]pyridine;6-propan-2-yl-3H-imidazo[4,5-c]pyridine;6-propan-2-yl-4,5,6,7-tetrahydro-1H-benzimidazole;5-propan-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 157434221
6-propan-2-yl-1H-benzimidazole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1,3-benzoxazole;bis(5-propan-2-yl-2,3-dihydro-1H-indole);7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-pyrazolo[3,4-b]pyridine;6-propan-2-ylquinoline;6-propan-2-yl-1,2,3,4-tetrahydroquinoline
CID 157452324
2-methylidene-6-propan-2-yl-3H-1,3-benzothiazole;2-methylidene-6-propan-2-yl-3H-1,3-benzoxazole;4-(2-methylpropyl)-2H-triazole;5-(2-methylpropyl)-1H-1,2,4-triazole;6-propan-2-yl-4,5,6,7-tetrahydro-1H-benzimidazole;5-propan-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 157943498
3-chloro-5-propan-2-yl-2H-indazole;4-chloro-5-propan-2-yl-1H-indole;2-methylidene-6-propan-2-yl-3H-1,3-benzothiazole;2-methylidene-6-propan-2-yl-3H-1,3-benzoxazole;2-methylidene-5-propan-2-yl-1,3-dihydroindole;2-methyl-6-propan-2-yl-1,3-benzothiazole;bis(3-methyl-5-propan-2-yl-2H-indazole);7-methyl-5-propan-2-yl-1H-indazole;4-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-ium;bis(6-propan-2-yl-1H-benzimidazole);6-propan-2-yl-1H-indazole;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 158257278
1-methyl-5-(3-methylphenyl)indazole;5-(3-methylphenyl)-3H-1,3-benzoxazol-2-one;5-(3-methylphenyl)-1,3-dihydrobenzimidazol-2-one;7-(3-methylphenyl)imidazo[1,2-a]pyridine;5-(3-methylphenyl)-1H-indazole;5-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 159153100
6-tert-butyl-1H-benzimidazole;bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;2-tert-butyl-5-methylsulfonylthiophene;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
CID 159337444
2,6-dimethyl-1H-benzimidazole;6-methyl-1H-benzimidazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;bis(5-methyl-2H-benzotriazole);6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indole;5-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-1H-indole
CID 159506164
cumene;3-methyl-6-propan-2-yl-1,3-benzoxazol-2-one;1-methyl-4-propan-2-ylpyrazole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole
CID 159909040
1H-benzimidazole;3H-1,3-benzothiazol-2-one;2H-benzotriazole;3H-1,3-benzoxazol-2-one;ethane;1H-indazole;1H-indole
CID 160108137
bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-2-methylidene-3H-1,3,4-oxadiazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
CID 160162873

Frequently Asked Questions

What is the IUPAC name of bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?
The IUPAC name of bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole (CID 160720045) is bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole.
What is the SMILES notation for bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?
The canonical SMILES for bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole is C=C1CC(CC(C)(C)C)=NN1.C=C1Nc2ccc(C(C)(C)C)cc2O1.C=C1Nc2ccc(C(C)(C)C)cc2S1.CC(C)(C)Cc1ccn[nH]1.CC(C)(C)Cc1ncn[nH]1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2nc[nH]c2c1.
What is the InChIKey of bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?
The InChIKey is RSZFRZHSOXGMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C12H15NS.2C12H15N.2C11H14N2.C9H16N2.C8H14N2.C7H13N3/c2*1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7-5-8(11-10-7)6-9(2,3)4;1-8(2,3)6-7-4-5-9-10-7;1-7(2,3)4-6-8-5-9-10-6/h2*5-7,13H,1H2,2-4H3;2*4-8,13H,1-3H3;2*4-7H,1-3H3,(H,12,13);10H,1,5-6H2,2-4H3;4-5H,6H2,1-3H3,(H,9,10);5H,4H2,1-3H3,(H,8,9,10).
What are the key properties of bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole?
bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole has a molecular weight of 1519.25 g/mol, XLogP of 25.56, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-tert-butyl-1H-benzimidazole);bis(5-tert-butyl-1H-indole);6-tert-butyl-2-methylidene-3H-1,3-benzothiazole;6-tert-butyl-2-methylidene-3H-1,3-benzoxazole;3-(2,2-dimethylpropyl)-5-methylidene-1,4-dihydropyrazole;5-(2,2-dimethylpropyl)-1H-pyrazole;5-(2,2-dimethylpropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 160720045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).