6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane

C173H236N14O6S — CID 157403960

IUPAC6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane
SMILESC.C.C.C.C.C.C.C.C.C.CC(C)(C)C1=Cc2ccccc2C1.CC(C)(C)C1=Nc2ccccc2C1.CC(C)(C)c1ccc2cc3c(cc2c1)CN=C3C(N)=O.CC(C)(C)c1ccc2cc3c(cc2c1)CN=C3N.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)n1cnc2ccc3cc(C(C)(C)C)ccc3c21.COc1cc(C(C)(C)C)cc(CO)c1CO.Cn1cnc2ccc3cc(C(C)(C)C)ccc3c21
InChIInChI=1S/C18H22N2.C17H18N2O.2C16H18N2.C13H15N.C13H20O3.C13H16.C12H15N.C12H14O.C11H14N2.C11H13NO.C11H13NS.10CH4/c1-12(2)20-11-19-16-9-6-13-10-14(18(3,4)5)7-8-15(13)17(16)20;1-17(2,3)13-5-4-10-8-14-12(6-11(10)7-13)9-19-15(14)16(18)20;1-16(2,3)12-6-7-13-11(9-12)5-8-14-15(13)18(4)10-17-14;1-16(2,3)13-5-4-10-8-14-12(6-11(10)7-13)9-18-15(14)17;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)10-5-9(7-14)11(8-15)12(6-10)16-4;1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;;;;;;;;;;/h6-12H,1-5H3;4-8H,9H2,1-3H3,(H2,18,20);5-10H,1-4H3;4-8H,9H2,1-3H3,(H2,17,18);4-9H,1-3H3;5-6,14-15H,7-8H2,1-4H3;4-8H,9H2,1-3H3;4-7H,8H2,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;10*1H4
InChIKeyBNMNVFMWVRRFMR-UHFFFAOYSA-N
MW2639.95 g/mol
LogP47.59
Rot. Bonds5

About 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane

6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane (PubChem CID 157403960) has the molecular formula C173H236N14O6S and a molecular weight of 2639.95 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane.

Molecular Properties

Compound Name6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane
PubChem CID157403960
Molecular FormulaC173H236N14O6S
Molecular Weight2639.95 g/mol
Exact Mass2637.83
IUPAC Name6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane
SMILESC.C.C.C.C.C.C.C.C.C.CC(C)(C)C1=Cc2ccccc2C1.CC(C)(C)C1=Nc2ccccc2C1.CC(C)(C)c1ccc2cc3c(cc2c1)CN=C3C(N)=O.CC(C)(C)c1ccc2cc3c(cc2c1)CN=C3N.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)n1cnc2ccc3cc(C(C)(C)C)ccc3c21.COc1cc(C(C)(C)C)cc(CO)c1CO.Cn1cnc2ccc3cc(C(C)(C)C)ccc3c21
InChIInChI=1S/C18H22N2.C17H18N2O.2C16H18N2.C13H15N.C13H20O3.C13H16.C12H15N.C12H14O.C11H14N2.C11H13NO.C11H13NS.10CH4/c1-12(2)20-11-19-16-9-6-13-10-14(18(3,4)5)7-8-15(13)17(16)20;1-17(2,3)13-5-4-10-8-14-12(6-11(10)7-13)9-19-15(14)16(18)20;1-16(2,3)12-6-7-13-11(9-12)5-8-14-15(13)18(4)10-17-14;1-16(2,3)13-5-4-10-8-14-12(6-11(10)7-13)9-18-15(14)17;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)10-5-9(7-14)11(8-15)12(6-10)16-4;1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;;;;;;;;;;/h6-12H,1-5H3;4-8H,9H2,1-3H3,(H2,18,20);5-10H,1-4H3;4-8H,9H2,1-3H3,(H2,17,18);4-9H,1-3H3;5-6,14-15H,7-8H2,1-4H3;4-8H,9H2,1-3H3;4-7H,8H2,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;10*1H4
InChIKeyBNMNVFMWVRRFMR-UHFFFAOYSA-N
XLogP47.59
TPSA285.15 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002639.95
LogP ≤ 547.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane with MolForge

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Related Compounds

benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
CID 158538440
CID 160156765
CID 160156765
N,N-dimethyl-6-propan-2-yl-1H-benzimidazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzothiazol-2-amine;N,N-dimethyl-6-propan-2-yl-1,2-benzoxazol-3-amine;N,N-dimethyl-6-propan-2-yl-1,3-benzoxazol-2-amine;2-ethyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene;N-methyl-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine;1-methyl-6-propan-2-yl-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline;6-propan-2-yl-1,2-benzoxazol-3-amine;2-propan-2-yl-4,5,6,7-tetrahydrofuro[3,2-c]pyridine;3-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridine;2-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;3-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine;2-propan-2-yl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 160863111
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836
2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole
CID 140988242
2-[7-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzoxazole
CID 141050935
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole
CID 141055142
2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141060249
2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141099588
2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole
CID 141195186
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-2-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole
CID 141195189
2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141200796

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane?
The IUPAC name of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane (CID 157403960) is 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane?
The canonical SMILES for 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane is C.C.C.C.C.C.C.C.C.C.CC(C)(C)C1=Cc2ccccc2C1.CC(C)(C)C1=Nc2ccccc2C1.CC(C)(C)c1ccc2cc3c(cc2c1)CN=C3C(N)=O.CC(C)(C)c1ccc2cc3c(cc2c1)CN=C3N.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1coc2ccccc12.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)n1cnc2ccc3cc(C(C)(C)C)ccc3c21.COc1cc(C(C)(C)C)cc(CO)c1CO.Cn1cnc2ccc3cc(C(C)(C)C)ccc3c21.
What is the InChIKey of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane?
The InChIKey is BNMNVFMWVRRFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2.C17H18N2O.2C16H18N2.C13H15N.C13H20O3.C13H16.C12H15N.C12H14O.C11H14N2.C11H13NO.C11H13NS.10CH4/c1-12(2)20-11-19-16-9-6-13-10-14(18(3,4)5)7-8-15(13)17(16)20;1-17(2,3)13-5-4-10-8-14-12(6-11(10)7-13)9-19-15(14)16(18)20;1-16(2,3)12-6-7-13-11(9-12)5-8-14-15(13)18(4)10-17-14;1-16(2,3)13-5-4-10-8-14-12(6-11(10)7-13)9-18-15(14)17;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)10-5-9(7-14)11(8-15)12(6-10)16-4;1-13(2,3)12-8-10-6-4-5-7-11(10)9-12;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;;;;;;;;;;/h6-12H,1-5H3;4-8H,9H2,1-3H3,(H2,18,20);5-10H,1-4H3;4-8H,9H2,1-3H3,(H2,17,18);4-9H,1-3H3;5-6,14-15H,7-8H2,1-4H3;4-8H,9H2,1-3H3;4-7H,8H2,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);2*4-7H,1-3H3;10*1H4.
What are the key properties of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane?
6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane has a molecular weight of 2639.95 g/mol, XLogP of 47.59, 5 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-benzo[f]isoindol-1-amine;6-tert-butyl-3H-benzo[f]isoindole-1-carboxamide;3-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;[5-tert-butyl-2-(hydroxymethyl)-3-methoxyphenyl]methanol;2-tert-butyl-1H-indene;2-tert-butyl-3H-indole;7-tert-butyl-1-methylbenzo[e]benzimidazole;7-tert-butyl-1-propan-2-ylbenzo[e]benzimidazole;6-tert-butylquinoline;methane is sourced from PubChem (CID 157403960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).