3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane

C96H145N7O2 — CID 157143876

IUPAC3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)C1=CCc2ccccc21.CC(C)(C)N1C(=O)Cc2ccccc21.CC(C)(C)N1CCCc2ccccc21.CC(C)(C)N1CCc2ccccc21.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1ccc2ccccc21.CC(C)(C)n1ncc2ccccc21
InChIInChI=1S/C13H19N.C13H16.C12H15NO.C12H17N.C12H15N.C11H14N2.C11H13NO.6C2H6/c1-13(2,3)14-10-6-8-11-7-4-5-9-12(11)14;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-12(2,3)13-10-7-5-4-6-9(10)8-11(13)14;2*1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-11(2,3)13-10-7-5-4-6-9(10)8-12-13;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;6*1-2/h4-5,7,9H,6,8,10H2,1-3H3;4-7,9H,8H2,1-3H3;4-7H,8H2,1-3H3;4-7H,8-9H2,1-3H3;4-9H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;6*1-2H3
InChIKeyAKMKHSQBEZRPJN-UHFFFAOYSA-N
MW1429.26 g/mol
LogP27.60
Rot. Bonds

About 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane

3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane (PubChem CID 157143876) has the molecular formula C96H145N7O2 and a molecular weight of 1429.26 g/mol. Its IUPAC name is 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane.

Molecular Properties

Compound Name3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane
PubChem CID157143876
Molecular FormulaC96H145N7O2
Molecular Weight1429.26 g/mol
Exact Mass1428.15
IUPAC Name3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)C1=CCc2ccccc21.CC(C)(C)N1C(=O)Cc2ccccc21.CC(C)(C)N1CCCc2ccccc21.CC(C)(C)N1CCc2ccccc21.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1ccc2ccccc21.CC(C)(C)n1ncc2ccccc21
InChIInChI=1S/C13H19N.C13H16.C12H15NO.C12H17N.C12H15N.C11H14N2.C11H13NO.6C2H6/c1-13(2,3)14-10-6-8-11-7-4-5-9-12(11)14;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-12(2,3)13-10-7-5-4-6-9(10)8-11(13)14;2*1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-11(2,3)13-10-7-5-4-6-9(10)8-12-13;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;6*1-2/h4-5,7,9H,6,8,10H2,1-3H3;4-7,9H,8H2,1-3H3;4-7H,8H2,1-3H3;4-7H,8-9H2,1-3H3;4-9H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;6*1-2H3
InChIKeyAKMKHSQBEZRPJN-UHFFFAOYSA-N
XLogP27.60
TPSA75.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001429.26
LogP ≤ 527.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane with MolForge

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Related Compounds

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CID 144724857
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iridium;5-methyl-1-phenylpyrido[4,3-b]indole;3-(3H-phenanthren-3-id-2-yl)-1,2-benzoxazole
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5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole
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CID 157594610
3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;methane;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
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5-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indene-1,2-dione;7-tert-butyl-3H-indene-1,2-dione;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;3-tert-butyl-6-methyl-1,2-benzoxazole;3-tert-butyl-1-methylindole;3-tert-butyl-2-methyl-1H-indole
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Ethanol;bis(iridium);methanol;3-phenyl-1,2-benzoxazole;3-phenyl-1,2-benzoxazole;bis(1-phenylisoquinoline)
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3-tert-butyl-1,2-benzoxazole;2-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-2,3-dihydro-1H-indole;2-tert-butylisoindole;2-propan-2-yl-3,4-dihydroisoquinolin-1-one;2-propan-2-yl-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 158894318

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane?
The IUPAC name of 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane (CID 157143876) is 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane.
What is the SMILES notation for 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane?
The canonical SMILES for 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane is CC.CC.CC.CC.CC.CC.CC(C)(C)C1=CCc2ccccc21.CC(C)(C)N1C(=O)Cc2ccccc21.CC(C)(C)N1CCCc2ccccc21.CC(C)(C)N1CCc2ccccc21.CC(C)(C)c1noc2ccccc12.CC(C)(C)n1ccc2ccccc21.CC(C)(C)n1ncc2ccccc21.
What is the InChIKey of 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane?
The InChIKey is AKMKHSQBEZRPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C13H16.C12H15NO.C12H17N.C12H15N.C11H14N2.C11H13NO.6C2H6/c1-13(2,3)14-10-6-8-11-7-4-5-9-12(11)14;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-12(2,3)13-10-7-5-4-6-9(10)8-11(13)14;2*1-12(2,3)13-9-8-10-6-4-5-7-11(10)13;1-11(2,3)13-10-7-5-4-6-9(10)8-12-13;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;6*1-2/h4-5,7,9H,6,8,10H2,1-3H3;4-7,9H,8H2,1-3H3;4-7H,8H2,1-3H3;4-7H,8-9H2,1-3H3;4-9H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;6*1-2H3.
What are the key properties of 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane?
3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane has a molecular weight of 1429.26 g/mol, XLogP of 27.60, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-benzoxazole;1-tert-butyl-2,3-dihydroindole;1-tert-butyl-3,4-dihydro-2H-quinoline;1-tert-butylindazole;3-tert-butyl-1H-indene;1-tert-butylindole;1-tert-butyl-3H-indol-2-one;ethane is sourced from PubChem (CID 157143876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).