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

C96H116N6O2 — CID 158532637

IUPAC5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2cccnc12.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2cn[nH]c2c1
InChIInChI=1S/2C13H15N.C13H16.2C12H15N.C12H14.C11H14O2.C10H12N2/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;1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8/h2*4-9H,1-3H3;4-5,7-9H,6H2,1-3H3;2*4-8,13H,1-3H3;3,5-9H,4H2,1-2H3;4-6H,7H2,1-3H3;3-7H,1-2H3,(H,11,12)
InChIKeyHNOCTGOCAIDECT-UHFFFAOYSA-N
MW1386.02 g/mol
LogP26.33
Rot. Bonds2

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

5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene (PubChem CID 158532637) has the molecular formula C96H116N6O2 and a molecular weight of 1386.02 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene
PubChem CID158532637
Molecular FormulaC96H116N6O2
Molecular Weight1386.02 g/mol
Exact Mass1384.92
IUPAC Name5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2cccnc12.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2cn[nH]c2c1
InChIInChI=1S/2C13H15N.C13H16.2C12H15N.C12H14.C11H14O2.C10H12N2/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;1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8/h2*4-9H,1-3H3;4-5,7-9H,6H2,1-3H3;2*4-8,13H,1-3H3;3,5-9H,4H2,1-2H3;4-6H,7H2,1-3H3;3-7H,1-2H3,(H,11,12)
InChIKeyHNOCTGOCAIDECT-UHFFFAOYSA-N
XLogP26.33
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.02
LogP ≤ 526.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
CID 22978132
6-(3,4-dimethoxyphenyl)-N-(1H-indazol-4-yl)quinolin-4-amine
CID 86766647
8-{[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}quinoline
CID 25285421
3-pyridin-4-yl-1H-[1,3]benzodioxolo[5,6-g]indazole
CID 21535724
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-6-pyridin-4-yl-1H-indazole
CID 91123646
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
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;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene (CID 158532637) is 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene is CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1cccc2c1C=CC2.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2cccnc12.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2cn[nH]c2c1.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene?
The InChIKey is HNOCTGOCAIDECT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N.C13H16.2C12H15N.C12H14.C11H14O2.C10H12N2/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;1-13(2,3)12-9-5-7-10-6-4-8-11(10)12;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8/h2*4-9H,1-3H3;4-5,7-9H,6H2,1-3H3;2*4-8,13H,1-3H3;3,5-9H,4H2,1-2H3;4-6H,7H2,1-3H3;3-7H,1-2H3,(H,11,12).
What are the key properties of 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene?
5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene has a molecular weight of 1386.02 g/mol, XLogP of 26.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene is sourced from PubChem (CID 158532637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).