5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline

C96H118N8O2 — CID 159407141

IUPAC5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
SMILESCC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2cccnc12
InChIInChI=1S/2C13H15N.4C12H15N.C11H14N2.C11H14O2/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;4*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3
InChIKeyLOCISBLRFGIWKN-UHFFFAOYSA-N
MW1416.05 g/mol
LogP26.50
Rot. Bonds

About 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline

5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline (PubChem CID 159407141) has the molecular formula C96H118N8O2 and a molecular weight of 1416.05 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
PubChem CID159407141
Molecular FormulaC96H118N8O2
Molecular Weight1416.05 g/mol
Exact Mass1414.94
IUPAC Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
SMILESCC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2cccnc12
InChIInChI=1S/2C13H15N.4C12H15N.C11H14N2.C11H14O2/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;4*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3
InChIKeyLOCISBLRFGIWKN-UHFFFAOYSA-N
XLogP26.50
TPSA136.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001416.05
LogP ≤ 526.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline with MolForge

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Related Compounds

5-(1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(7-methoxy-1H-indol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile;5-(1-methylindol-4-yl)-1,4,6,7-tetrahydroindazole-5-carbonitrile
CID 87639056
4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline
CID 157070001
6-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;bis(6-tert-butyl-1H-indole);bis(7-tert-butyl-1H-indole);5-tert-butyl-2-methyl-1H-indole
CID 157095725
4-(1,3-Benzodioxol-5-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-(4-methoxy-2-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-(5-methyl-2-pyridinyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one
CID 157163060
4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;3-tert-butylpyridine;3-tert-butylquinoline;chloromethane;cumene;1-methyl-3-propan-2-ylindole;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1H-indole
CID 157812380
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;bis(5-tert-butyl-1H-indene);6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;5-tert-butyl-1H-isoindole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 157892654
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
CID 158045988
3-(1,3-benzodioxol-5-yl)-5-tert-butyl-1H-pyrazole;1-(4-tert-butylphenyl)-3-phenylpropan-2-one;[3-[2-(3-tert-butyl-1H-pyrazol-5-yl)ethyl]-5-methoxyphenyl]methanol;6-(5-tert-butyl-1H-pyrazol-3-yl)quinoxaline;5-tert-butylquinoline
CID 158197836
1-(1,3-benzodioxol-5-yl)pyrazole;1-(9,9-dimethylfluoren-3-yl)pyrazole;pentakis(iridium);1-(4-methyl-3-prop-2-enylphenyl)pyrazole;bis(1-naphthalen-1-ylpyrazole);tetrakis(1-phenylpyrazole);bis((2Z)-2-[phenyl(1H-pyrrol-2-yl)methylidene]pyrrole);3-pyrazol-1-ylphenol;tris((2Z)-2-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methylidene]pyrrole)
CID 158232155
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 158253885
2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole
CID 158270070
methane;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole
CID 158315586

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline (CID 159407141) is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline is CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cn[nH]c2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2cccnc12.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
The InChIKey is LOCISBLRFGIWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N.4C12H15N.C11H14N2.C11H14O2/c1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;4*4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline?
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline has a molecular weight of 1416.05 g/mol, XLogP of 26.50, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline is sourced from PubChem (CID 159407141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).