6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine

C216H281F10N9O2S2 — CID 160861997

IUPAC6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine
SMILESCC(C)(C)c1cc(F)cc(C#N)c1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1cc(F)ccn1.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2ccsc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1cccnc1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1F.Cc1ccnc(C(C)(C)C)c1.[C-]#[N+]c1ccccc1C(C)(C)C
InChIInChI=1S/C13H15N.C12H15N.C12H14O.C12H14S.C11H12FN.4C11H15F.C11H13NS.C11H13N.C11H16O.C11H16.C10H12F2.2C10H13F.2C10H15N.C9H12FN.C9H13N/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;3*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-4-8(7-13)5-10(12)6-9;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-6-5-7-9(10(8)12)11(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-7-5-6-8-10(9)12-4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-11-9(7-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)8-6-7(10)4-5-11-8;1-9(2,3)8-5-4-6-10-7-8/h4-9H,1-3H3;4-5,7-8H,6H2,1-3H3;2*4-8H,1-3H3;4-6H,1-3H3;4*5-7H,1-4H3;4-7H,1-3H3;5-8H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3;2*5-7H,1-4H3;4-6H,1-3H3;4-7H,1-3H3
InChIKeySKPNMHVJLVKFAJ-UHFFFAOYSA-N
MW3289.80 g/mol
LogP64.62
Rot. Bonds1

About 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine

6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine (PubChem CID 160861997) has the molecular formula C216H281F10N9O2S2 and a molecular weight of 3289.80 g/mol. Its IUPAC name is 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine.

Molecular Properties

Compound Name6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine
PubChem CID160861997
Molecular FormulaC216H281F10N9O2S2
Molecular Weight3289.80 g/mol
Exact Mass3287.14
IUPAC Name6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine
SMILESCC(C)(C)c1cc(F)cc(C#N)c1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1cc(F)ccn1.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2ccsc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1cccnc1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1F.Cc1ccnc(C(C)(C)C)c1.[C-]#[N+]c1ccccc1C(C)(C)C
InChIInChI=1S/C13H15N.C12H15N.C12H14O.C12H14S.C11H12FN.4C11H15F.C11H13NS.C11H13N.C11H16O.C11H16.C10H12F2.2C10H13F.2C10H15N.C9H12FN.C9H13N/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;3*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-4-8(7-13)5-10(12)6-9;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-6-5-7-9(10(8)12)11(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-7-5-6-8-10(9)12-4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-11-9(7-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)8-6-7(10)4-5-11-8;1-9(2,3)8-5-4-6-10-7-8/h4-9H,1-3H3;4-5,7-8H,6H2,1-3H3;2*4-8H,1-3H3;4-6H,1-3H3;4*5-7H,1-4H3;4-7H,1-3H3;5-8H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3;2*5-7H,1-4H3;4-6H,1-3H3;4-7H,1-3H3
InChIKeySKPNMHVJLVKFAJ-UHFFFAOYSA-N
XLogP64.62
TPSA140.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003289.80
LogP ≤ 564.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine with MolForge

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Related Compounds

2-(2-Acetylthieno[2,3-c]pyridin-4-yl)benzonitrile;4-(2-acetylthieno[2,3-c]pyridin-4-yl)-2-fluorobenzonitrile;1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-c]pyridin-2-yl]ethanone;1-[4-[4-(dimethylamino)phenyl]thieno[2,3-c]pyridin-2-yl]ethanone;1-[4-(4-ethoxyphenyl)thieno[2,3-c]pyridin-2-yl]ethanone;methane;1-[4-(4-phenoxyphenyl)thieno[2,3-c]pyridin-2-yl]ethanone;1-(4-quinolin-3-ylthieno[2,3-c]pyridin-2-yl)ethanone;1-[4-[2-(trifluoromethoxy)phenyl]thieno[2,3-c]pyridin-2-yl]ethanone
CID 157956291
CID 158692160
CID 158692160
1-[3-(1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[2,2-difluoro-2-(2-methylphenyl)ethyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2-fluoro-2-phenylpropyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 159493017
6-(3-Tert-butyl-5-methylphenyl)-3-(2,2-dimethylpropyl)-4-methylthieno[2,3-f]isoquinoline;6-(3-tert-butyl-5-methylphenyl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;6-(4-tert-butylnaphthalen-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;9-(4-tert-butylnaphthalen-2-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-h]isoquinoline;9-(4-tert-butylnaphthalen-2-yl)-3-(2,2-dimethylpropyl)thieno[3,2-h]isoquinoline;6-(4-tert-butylnaphthalen-2-yl)-3-(3,3,3-trifluoropropyl)thieno[2,3-f]isoquinoline;6-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)-2-methylfuro[2,3-f]isoquinoline;9-(3,5-dimethylphenyl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-h]isoquinoline;9-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)thieno[3,2-h]isoquinoline
CID 161324597
5-[6-[3-([1]Benzothiolo[3,2-b]pyridin-6-yl)-5-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[3,2-b]pyridin-3-yl]-12-[3-[7-[12-(4-carbazol-9-ylphenyl)-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaen-6-yl]dibenzofuran-2-yl]-5-dibenzofuran-2-ylphenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 147375257
CID 157049770
CID 157049770
15-(4-Dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 157120929
CID 157157302
CID 157157302
17,23-dinaphthalen-2-yl-18,22-diphenyl-6,34-dioxanonacyclo[19.15.0.03,19.04,16.05,13.07,12.024,36.027,35.028,33]hexatriaconta-1(21),2,4(16),5(13),7,9,11,14,17,19,22,24(36),25,27(35),28,30,32-heptadecaene;N,N-diphenyl-4-[19-[4-(N-phenylanilino)phenyl]-6,26-dithiaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaen-13-yl]aniline;7-(14,18-diphenyl-19-quinolin-7-yl-6,26-dithiaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(17),2,4(12),5(9),7,10,13,15,18,20(28),21,23(27),24-tridecaen-13-yl)quinoline;7-(19-quinolin-7-yl-6,26-dioxaheptacyclo[15.11.0.03,15.04,12.05,9.020,28.023,27]octacosa-1(28),2,4(12),5(9),7,10,13,15,17,19,21,23(27),24-tridecaen-13-yl)quinoline
CID 157318870
1-(3,5-Dideuterio-2-methylphenyl)-2,3,6-trimethylisoquinolin-2-ium;3,8,8,11,15,16-hexamethyl-16-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;3-methyl-9-propan-2-yl-2-(2,3,6-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,6-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,6-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
CID 157319895
20-dibenzofuran-2-yl-17-methyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;16-methyl-20-pyridin-3-yl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;4-(10-oxa-16-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-20-yl)-N,N-diphenylaniline;20-(9-phenylcarbazol-3-yl)-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-18-carbonitrile
CID 157357677
1-(3,5-Dideuterio-2-methylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2,3-dimethyl-1-(5-methyl-1-benzothiophen-6-yl)-6-pentan-3-ylisoquinolin-2-ium;2-(2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium-1-yl)-3-methyl-9-propan-2-ylcarbazole;2,3-dimethyl-6-pentan-3-yl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
CID 157364994

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine?
The IUPAC name of 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine (CID 160861997) is 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine.
What is the SMILES notation for 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine?
The canonical SMILES for 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine is CC(C)(C)c1cc(F)cc(C#N)c1.CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1cc(F)ccn1.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2ccsc2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1cccnc1.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1F.Cc1ccnc(C(C)(C)C)c1.[C-]#[N+]c1ccccc1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine?
The InChIKey is SKPNMHVJLVKFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C12H15N.C12H14O.C12H14S.C11H12FN.4C11H15F.C11H13NS.C11H13N.C11H16O.C11H16.C10H12F2.2C10H13F.2C10H15N.C9H12FN.C9H13N/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;3*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-4-8(7-13)5-10(12)6-9;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-8-6-5-7-9(10(8)12)11(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-7-5-6-8-10(9)12-4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-8-5-6-11-9(7-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-9(2,3)8-6-7(10)4-5-11-8;1-9(2,3)8-5-4-6-10-7-8/h4-9H,1-3H3;4-5,7-8H,6H2,1-3H3;2*4-8H,1-3H3;4-6H,1-3H3;4*5-7H,1-4H3;4-7H,1-3H3;5-8H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3;2*5-7H,1-4H3;4-6H,1-3H3;4-7H,1-3H3.
What are the key properties of 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine?
6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine has a molecular weight of 3289.80 g/mol, XLogP of 64.62, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1-benzothiophene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;3-tert-butyl-5-fluorobenzonitrile;1-tert-butyl-2-fluoro-3-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);2-tert-butyl-4-fluoropyridine;6-tert-butyl-3H-indole;1-tert-butyl-2-isocyanobenzene;3-tert-butylisoquinoline;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methylbenzene;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;3-tert-butylpyridine is sourced from PubChem (CID 160861997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).