8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole

C116H140N12O — CID 159947946

IUPAC8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole
SMILESC=Cc1cc(C(C)(C)C)c2cnccc2c1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc(CO)cc2ccncc12.CCc1cc(C(C)(C)C)c2cnccc2c1.Cc1cc(C(C)(C)C)c2cnccc2c1.Cc1ccc(C(C)(C)C)c2cnc(-c3cnn(C)c3)cc12.Cn1cc(-c2ccc3c(C(C)(C)C)c[nH]c3c2)cn1
InChIInChI=1S/C18H21N3.C16H19N3.C15H19N.C15H17N.C14H17NO.C14H17N.2C12H15N/c1-12-6-7-16(18(2,3)4)15-10-19-17(8-14(12)15)13-9-20-21(5)11-13;1-16(2,3)14-9-17-15-7-11(5-6-13(14)15)12-8-18-19(4)10-12;2*1-5-11-8-12-6-7-16-10-13(12)14(9-11)15(2,3)4;1-14(2,3)13-7-10(9-16)6-11-4-5-15-8-12(11)13;1-10-7-11-5-6-15-9-12(11)13(8-10)14(2,3)4;2*1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h6-11H,1-5H3;5-10,17H,1-4H3;6-10H,5H2,1-4H3;5-10H,1H2,2-4H3;4-8,16H,9H2,1-3H3;5-9H,1-4H3;2*4-8,13H,1-3H3
InChIKeyOBSPORMDKGQRMG-UHFFFAOYSA-N
MW1718.48 g/mol
LogP30.17
Rot. Bonds5

About 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole

8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole (PubChem CID 159947946) has the molecular formula C116H140N12O and a molecular weight of 1718.48 g/mol. Its IUPAC name is 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole.

Molecular Properties

Compound Name8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole
PubChem CID159947946
Molecular FormulaC116H140N12O
Molecular Weight1718.48 g/mol
Exact Mass1717.13
IUPAC Name8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole
SMILESC=Cc1cc(C(C)(C)C)c2cnccc2c1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc(CO)cc2ccncc12.CCc1cc(C(C)(C)C)c2cnccc2c1.Cc1cc(C(C)(C)C)c2cnccc2c1.Cc1ccc(C(C)(C)C)c2cnc(-c3cnn(C)c3)cc12.Cn1cc(-c2ccc3c(C(C)(C)C)c[nH]c3c2)cn1
InChIInChI=1S/C18H21N3.C16H19N3.C15H19N.C15H17N.C14H17NO.C14H17N.2C12H15N/c1-12-6-7-16(18(2,3)4)15-10-19-17(8-14(12)15)13-9-20-21(5)11-13;1-16(2,3)14-9-17-15-7-11(5-6-13(14)15)12-8-18-19(4)10-12;2*1-5-11-8-12-6-7-16-10-13(12)14(9-11)15(2,3)4;1-14(2,3)13-7-10(9-16)6-11-4-5-15-8-12(11)13;1-10-7-11-5-6-15-9-12(11)13(8-10)14(2,3)4;2*1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h6-11H,1-5H3;5-10,17H,1-4H3;6-10H,5H2,1-4H3;5-10H,1H2,2-4H3;4-8,16H,9H2,1-3H3;5-9H,1-4H3;2*4-8,13H,1-3H3
InChIKeyOBSPORMDKGQRMG-UHFFFAOYSA-N
XLogP30.17
TPSA167.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001718.48
LogP ≤ 530.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole with MolForge

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Launch Full Analysis

Related Compounds

[[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol
CID 126544044
2-(5,6-difluoro-3H-inden-1-yl)-6-methylquinoline;2-(6-fluoro-5-methyl-3H-inden-1-yl)-8-(trifluoromethyl)quinoline;2-(4-fluoro-7-methyl-1H-indol-3-yl)quinoline;2-(1H-indol-3-yl)-3,3-dimethylindole;3-(1H-indol-3-yl)quinoline;bis(3-(7-methyl-1H-indol-3-yl)quinoline);[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]methanol
CID 157712586
2-(5,6-difluoro-3H-inden-1-yl)-6-methylquinoline;2-(5,7-difluoro-6-methyl-1H-indol-3-yl)-8-fluoroquinoline;2-(6-fluoro-5-methyl-3H-inden-1-yl)-8-(trifluoromethyl)quinoline;2-(4-fluoro-7-methyl-1H-indol-3-yl)quinoline;2-(1H-indol-3-yl)-3,3-dimethylindole;3-(1H-indol-3-yl)quinoline;[2-(4-methyl-3H-inden-1-yl)quinolin-5-yl]methanol;bis(3-(7-methyl-1H-indol-3-yl)quinoline)
CID 159686413
2-(5,7-difluoro-6-methyl-1H-indol-3-yl)-8-fluoroquinoline;2-(6-fluoro-5-methyl-3H-inden-1-yl)-8-(trifluoromethyl)quinoline;2-(1H-indol-3-yl)-3,3-dimethylindole;3-(1H-indol-3-yl)quinoline;3-(7-methyl-1H-indol-3-yl)quinoline;[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]methanol
CID 160490904
2-(5,7-difluoro-6-methyl-1H-indol-3-yl)-8-fluoroquinoline;2-(6-fluoro-5-methyl-3H-inden-1-yl)-8-(trifluoromethyl)quinoline;2-(1H-indol-3-yl)-3,3-dimethylindole;3-(1H-indol-3-yl)quinoline;[2-(4-methyl-3H-inden-1-yl)quinolin-5-yl]methanol;3-(7-methyl-1H-indol-3-yl)quinoline
CID 160849223
2-(5,6-difluoro-1H-indol-3-yl)-6-methylquinoline;2-(5,7-difluoro-6-methyl-1H-indol-3-yl)-8-fluoroquinoline;2-(4-fluoro-7-methyl-1H-indol-3-yl)quinoline;2-(5-fluoro-6-methyl-1H-indol-3-yl)-8-(trifluoromethyl)quinoline;2-(1H-indol-3-yl)-3,3-dimethylindole;3-(1H-indol-3-yl)quinoline;bis(3-(7-methyl-1H-indol-3-yl)quinoline);[2-(7-methyl-1H-indol-3-yl)quinolin-5-yl]methanol
CID 161411202
[benzo[b]carbazol-5-id-6-yl-[2-[[2-(2-hydroxyphenyl)quinolin-8-yl]amino]phenyl]methylidene]azanide;[benzo[c]carbazol-7-id-6-yl-[2-[[2-(2-hydroxyphenyl)quinolin-8-yl]amino]phenyl]methylidene]azanide;[carbazol-9-id-1-yl-[2-[[2-(2-hydroxyphenyl)quinolin-8-yl]amino]phenyl]methylidene]azanide;1-[1-[7-(4-phenyl-2-pyridinyl)-8H-naphthalen-8-id-1-yl]indazol-3-yl]carbazol-9-ide;tetrakis(platinum(2+))
CID 157053760
8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;3-tert-butyl-1H-indole;(8-tert-butylisoquinolin-6-yl)methanol;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-3-carbonitrile;3-tert-butyl-1-methylindole;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;5-tert-butyl-2-(1-methylpyrazol-4-yl)-3,4-dihydroisoquinolin-1-one;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
CID 157140414
2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)-1-(4-methylphenyl)ethanol;2-(2,8-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)-1-pyridin-4-ylethanol;1-pyridin-4-yl-2-(2,5,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)ethanol;2,5,8-trimethyl-6-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 157195681
8-tert-butyl-3-(1,5-dimethylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-ethylisoquinoline;8-tert-butyl-7-fluoro-3-(1-methylpyrazol-4-yl)isoquinoline;(8-tert-butylisoquinolin-4-yl)methanol;8-tert-butyl-6-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;1-tert-butyl-5-(1-methylpyrazol-4-yl)indole;3-tert-butyl-5-(1-methylpyrazol-4-yl)-1H-indole
CID 158239049
1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[5-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[6-methyl-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-[3-[7-methyl-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone
CID 158773360
Bis((4-benzo[f]isoquinolin-3-ium-4-ylphenyl)methanol);(4-benzo[f]isoquinolin-4-ylbenzene-5-id-1-yl)methanol;4-(4-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(4-tert-butylphenyl)benzo[f]isoquinolin-3-ium);4-(3-fluoro-4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluoro-3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(3-fluoro-4-methylphenyl)benzo[f]isoquinolin-3-ium);bis(4-(4-fluoro-3-methylphenyl)benzo[f]isoquinolin-3-ium);hexakis(iridium);4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(4-methylphenyl)benzo[f]isoquinolin-3-ium);4-(4-octylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-(4-octylphenyl)benzo[f]isoquinolin-3-ium)
CID 159042299

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole?
The IUPAC name of 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole (CID 159947946) is 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole.
What is the SMILES notation for 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole?
The canonical SMILES for 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole is C=Cc1cc(C(C)(C)C)c2cnccc2c1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc(CO)cc2ccncc12.CCc1cc(C(C)(C)C)c2cnccc2c1.Cc1cc(C(C)(C)C)c2cnccc2c1.Cc1ccc(C(C)(C)C)c2cnc(-c3cnn(C)c3)cc12.Cn1cc(-c2ccc3c(C(C)(C)C)c[nH]c3c2)cn1.
What is the InChIKey of 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole?
The InChIKey is OBSPORMDKGQRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3.C16H19N3.C15H19N.C15H17N.C14H17NO.C14H17N.2C12H15N/c1-12-6-7-16(18(2,3)4)15-10-19-17(8-14(12)15)13-9-20-21(5)11-13;1-16(2,3)14-9-17-15-7-11(5-6-13(14)15)12-8-18-19(4)10-12;2*1-5-11-8-12-6-7-16-10-13(12)14(9-11)15(2,3)4;1-14(2,3)13-7-10(9-16)6-11-4-5-15-8-12(11)13;1-10-7-11-5-6-15-9-12(11)13(8-10)14(2,3)4;2*1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h6-11H,1-5H3;5-10,17H,1-4H3;6-10H,5H2,1-4H3;5-10H,1H2,2-4H3;4-8,16H,9H2,1-3H3;5-9H,1-4H3;2*4-8,13H,1-3H3.
What are the key properties of 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole?
8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole has a molecular weight of 1718.48 g/mol, XLogP of 30.17, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-ethenylisoquinoline;8-tert-butyl-6-ethylisoquinoline;bis(3-tert-butyl-1H-indole);(8-tert-butylisoquinolin-6-yl)methanol;8-tert-butyl-6-methylisoquinoline;8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;3-tert-butyl-6-(1-methylpyrazol-4-yl)-1H-indole is sourced from PubChem (CID 159947946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).