1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine

C58H104N4 — CID 157242665

IUPAC1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine
SMILESCC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCc2ccccc2N1C(C)(C)C.CC(C)(C)C1Cc2ccccc2N1C(C)(C)C
InChIInChI=1S/C17H27N.C16H25N.C13H27N.C12H25N/c1-16(2,3)15-12-11-13-9-7-8-10-14(13)18(15)17(4,5)6;1-15(2,3)14-11-12-9-7-8-10-13(12)17(14)16(4,5)6;1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6/h7-10,15H,11-12H2,1-6H3;7-10,14H,11H2,1-6H3;11H,7-10H2,1-6H3;10H,7-9H2,1-6H3
InChIKeyAVJUGCNEZPAWNL-UHFFFAOYSA-N
MW857.50 g/mol
LogP15.90
Rot. Bonds

About 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine

1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine (PubChem CID 157242665) has the molecular formula C58H104N4 and a molecular weight of 857.50 g/mol. Its IUPAC name is 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine.

Molecular Properties

Compound Name1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine
PubChem CID157242665
Molecular FormulaC58H104N4
Molecular Weight857.50 g/mol
Exact Mass856.83
IUPAC Name1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine
SMILESCC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCc2ccccc2N1C(C)(C)C.CC(C)(C)C1Cc2ccccc2N1C(C)(C)C
InChIInChI=1S/C17H27N.C16H25N.C13H27N.C12H25N/c1-16(2,3)15-12-11-13-9-7-8-10-14(13)18(15)17(4,5)6;1-15(2,3)14-11-12-9-7-8-10-13(12)17(14)16(4,5)6;1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6/h7-10,15H,11-12H2,1-6H3;7-10,14H,11H2,1-6H3;11H,7-10H2,1-6H3;10H,7-9H2,1-6H3
InChIKeyAVJUGCNEZPAWNL-UHFFFAOYSA-N
XLogP15.90
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.50
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine?
The IUPAC name of 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine (CID 157242665) is 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine.
What is the SMILES notation for 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine?
The canonical SMILES for 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine is CC(C)(C)C1CCCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCc2ccccc2N1C(C)(C)C.CC(C)(C)C1Cc2ccccc2N1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine?
The InChIKey is AVJUGCNEZPAWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N.C16H25N.C13H27N.C12H25N/c1-16(2,3)15-12-11-13-9-7-8-10-14(13)18(15)17(4,5)6;1-15(2,3)14-11-12-9-7-8-10-13(12)17(14)16(4,5)6;1-12(2,3)11-9-7-8-10-14(11)13(4,5)6;1-11(2,3)10-8-7-9-13(10)12(4,5)6/h7-10,15H,11-12H2,1-6H3;7-10,14H,11H2,1-6H3;11H,7-10H2,1-6H3;10H,7-9H2,1-6H3.
What are the key properties of 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine?
1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine has a molecular weight of 857.50 g/mol, XLogP of 15.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-2,3-dihydroindole;1,2-ditert-butyl-3,4-dihydro-2H-quinoline;1,2-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine is sourced from PubChem (CID 157242665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).