bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene

C234H340N24O3S — CID 161324753

IUPACbis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene
SMILESCC.CC.CC.CC(=O)C1CCN(Cn2cc(C)cn2)CC1.CC(COc1cccc2c1CCC2)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CCCn1cc(C)cn1.CCn1cc(C)cn1.Cc1cnn(CC2CCCCC2)c1.Cc1cnn(CCN2CCOCC2)c1.Cc1cnn(CCc2c[nH]c3ccccc23)c1.Cc1cnn(Cc2ccccc2)c1.Cc1cnn(Cc2ccccc2)c1.Cc1cnn(Cc2nc3ccccc3s2)c1.c1ccncc1.c1ccncc1
InChIInChI=1S/C16H24O.C14H15N3.C12H19N3O.C12H11N3S.9C12H18.C11H18N2.2C11H12N2.C10H17N3O.C7H12N2.C6H10N2.2C5H5N.3C2H6/c1-12(16(2,3)4)11-17-15-10-6-8-13-7-5-9-14(13)15;1-11-8-16-17(10-11)7-6-12-9-15-14-5-3-2-4-13(12)14;1-10-7-13-15(8-10)9-14-5-3-12(4-6-14)11(2)16;1-9-6-13-15(7-9)8-12-14-10-4-2-3-5-11(10)16-12;9*1-10(12(2,3)4)11-8-6-5-7-9-11;3*1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-10-8-11-13(9-10)3-2-12-4-6-14-7-5-12;1-3-4-9-6-7(2)5-8-9;1-3-8-5-6(2)4-7-8;2*1-2-4-6-5-3-1;3*1-2/h6,8,10,12H,5,7,9,11H2,1-4H3;2-5,8-10,15H,6-7H2,1H3;7-8,12H,3-6,9H2,1-2H3;2-7H,8H2,1H3;9*5-10H,1-4H3;7-8,11H,2-6,9H2,1H3;2*2-8H,9H2,1H3;8-9H,2-7H2,1H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3;2*1-5H;3*1-2H3
InChIKeyVKPUSRJFNZDSSO-UHFFFAOYSA-N
MW3569.53 g/mol
LogP61.81
Rot. Bonds32

About bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene

bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene (PubChem CID 161324753) has the molecular formula C234H340N24O3S and a molecular weight of 3569.53 g/mol. Its IUPAC name is bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Namebis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene
PubChem CID161324753
Molecular FormulaC234H340N24O3S
Molecular Weight3569.53 g/mol
Exact Mass3566.69
IUPAC Namebis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene
SMILESCC.CC.CC.CC(=O)C1CCN(Cn2cc(C)cn2)CC1.CC(COc1cccc2c1CCC2)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CCCn1cc(C)cn1.CCn1cc(C)cn1.Cc1cnn(CC2CCCCC2)c1.Cc1cnn(CCN2CCOCC2)c1.Cc1cnn(CCc2c[nH]c3ccccc23)c1.Cc1cnn(Cc2ccccc2)c1.Cc1cnn(Cc2ccccc2)c1.Cc1cnn(Cc2nc3ccccc3s2)c1.c1ccncc1.c1ccncc1
InChIInChI=1S/C16H24O.C14H15N3.C12H19N3O.C12H11N3S.9C12H18.C11H18N2.2C11H12N2.C10H17N3O.C7H12N2.C6H10N2.2C5H5N.3C2H6/c1-12(16(2,3)4)11-17-15-10-6-8-13-7-5-9-14(13)15;1-11-8-16-17(10-11)7-6-12-9-15-14-5-3-2-4-13(12)14;1-10-7-13-15(8-10)9-14-5-3-12(4-6-14)11(2)16;1-9-6-13-15(7-9)8-12-14-10-4-2-3-5-11(10)16-12;9*1-10(12(2,3)4)11-8-6-5-7-9-11;3*1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-10-8-11-13(9-10)3-2-12-4-6-14-7-5-12;1-3-4-9-6-7(2)5-8-9;1-3-8-5-6(2)4-7-8;2*1-2-4-6-5-3-1;3*1-2/h6,8,10,12H,5,7,9,11H2,1-4H3;2-5,8-10,15H,6-7H2,1H3;7-8,12H,3-6,9H2,1-2H3;2-7H,8H2,1H3;9*5-10H,1-4H3;7-8,11H,2-6,9H2,1H3;2*2-8H,9H2,1H3;8-9H,2-7H2,1H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3;2*1-5H;3*1-2H3
InChIKeyVKPUSRJFNZDSSO-UHFFFAOYSA-N
XLogP61.81
TPSA256.85 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds32
Heavy Atoms262
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003569.53
LogP ≤ 561.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Analyze bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene?
The IUPAC name of bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene (CID 161324753) is bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene.
What is the SMILES notation for bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene?
The canonical SMILES for bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene is CC.CC.CC.CC(=O)C1CCN(Cn2cc(C)cn2)CC1.CC(COc1cccc2c1CCC2)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CC(c1ccccc1)C(C)(C)C.CCCn1cc(C)cn1.CCn1cc(C)cn1.Cc1cnn(CC2CCCCC2)c1.Cc1cnn(CCN2CCOCC2)c1.Cc1cnn(CCc2c[nH]c3ccccc23)c1.Cc1cnn(Cc2ccccc2)c1.Cc1cnn(Cc2ccccc2)c1.Cc1cnn(Cc2nc3ccccc3s2)c1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene?
The InChIKey is VKPUSRJFNZDSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O.C14H15N3.C12H19N3O.C12H11N3S.9C12H18.C11H18N2.2C11H12N2.C10H17N3O.C7H12N2.C6H10N2.2C5H5N.3C2H6/c1-12(16(2,3)4)11-17-15-10-6-8-13-7-5-9-14(13)15;1-11-8-16-17(10-11)7-6-12-9-15-14-5-3-2-4-13(12)14;1-10-7-13-15(8-10)9-14-5-3-12(4-6-14)11(2)16;1-9-6-13-15(7-9)8-12-14-10-4-2-3-5-11(10)16-12;9*1-10(12(2,3)4)11-8-6-5-7-9-11;3*1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-10-8-11-13(9-10)3-2-12-4-6-14-7-5-12;1-3-4-9-6-7(2)5-8-9;1-3-8-5-6(2)4-7-8;2*1-2-4-6-5-3-1;3*1-2/h6,8,10,12H,5,7,9,11H2,1-4H3;2-5,8-10,15H,6-7H2,1H3;7-8,12H,3-6,9H2,1-2H3;2-7H,8H2,1H3;9*5-10H,1-4H3;7-8,11H,2-6,9H2,1H3;2*2-8H,9H2,1H3;8-9H,2-7H2,1H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3;2*1-5H;3*1-2H3.
What are the key properties of bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene?
bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene has a molecular weight of 3569.53 g/mol, XLogP of 61.81, 32 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-4-methylpyrazole);1-(cyclohexylmethyl)-4-methylpyrazole;nonakis(3,3-dimethylbutan-2-ylbenzene);ethane;1-ethyl-4-methylpyrazole;4-methyl-1-propylpyrazole;3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-indole;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;2-[(4-methylpyrazol-1-yl)methyl]-1,3-benzothiazole;1-[1-[(4-methylpyrazol-1-yl)methyl]piperidin-4-yl]ethanone;bis(pyridine);4-(2,3,3-trimethylbutoxy)-2,3-dihydro-1H-indene is sourced from PubChem (CID 161324753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).