bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine

C84H128N12OS — CID 159583081

IUPACbis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine
SMILESCC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)N1CCCC1.CC(C)Sc1ccncc1.CC(C)n1ccc2cccnc21.CC(C)n1cccn1.CC(C)n1cnc2ccccc21.COc1ccc(C(C)C)cc1.[C-]#[N+]C1=C(C(C)C)CN=C1c1ccc(C)cc1
InChIInChI=1S/C15H16N2.2C10H12N2.C10H14O.2C9H19N.C8H11NS.C7H15N.C6H10N2/c1-10(2)13-9-17-14(15(13)16-4)12-7-5-11(3)6-8-12;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)9-4-6-10(11-3)7-5-9;2*1-9(2,3)10-7-5-4-6-8-10;1-7(2)10-8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8/h5-8,10H,9H2,1-3H3;2*3-8H,1-2H3;4-8H,1-3H3;2*4-8H2,1-3H3;3-7H,1-2H3;7H,3-6H2,1-2H3;3-6H,1-2H3
InChIKeyMJGOTGXNVVLLGV-UHFFFAOYSA-N
MW1354.10 g/mol
LogP21.76
Rot. Bonds10

About bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine

bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine (PubChem CID 159583081) has the molecular formula C84H128N12OS and a molecular weight of 1354.10 g/mol. Its IUPAC name is bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine.

Molecular Properties

Compound Namebis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine
PubChem CID159583081
Molecular FormulaC84H128N12OS
Molecular Weight1354.10 g/mol
Exact Mass1353.01
IUPAC Namebis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine
SMILESCC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)N1CCCC1.CC(C)Sc1ccncc1.CC(C)n1ccc2cccnc21.CC(C)n1cccn1.CC(C)n1cnc2ccccc21.COc1ccc(C(C)C)cc1.[C-]#[N+]C1=C(C(C)C)CN=C1c1ccc(C)cc1
InChIInChI=1S/C15H16N2.2C10H12N2.C10H14O.2C9H19N.C8H11NS.C7H15N.C6H10N2/c1-10(2)13-9-17-14(15(13)16-4)12-7-5-11(3)6-8-12;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)9-4-6-10(11-3)7-5-9;2*1-9(2,3)10-7-5-4-6-8-10;1-7(2)10-8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8/h5-8,10H,9H2,1-3H3;2*3-8H,1-2H3;4-8H,1-3H3;2*4-8H2,1-3H3;3-7H,1-2H3;7H,3-6H2,1-2H3;3-6H,1-2H3
InChIKeyMJGOTGXNVVLLGV-UHFFFAOYSA-N
XLogP21.76
TPSA102.02 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.10
LogP ≤ 521.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine?
The IUPAC name of bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine (CID 159583081) is bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine.
What is the SMILES notation for bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine?
The canonical SMILES for bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine is CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)N1CCCC1.CC(C)Sc1ccncc1.CC(C)n1ccc2cccnc21.CC(C)n1cccn1.CC(C)n1cnc2ccccc21.COc1ccc(C(C)C)cc1.[C-]#[N+]C1=C(C(C)C)CN=C1c1ccc(C)cc1.
What is the InChIKey of bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine?
The InChIKey is MJGOTGXNVVLLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2.2C10H12N2.C10H14O.2C9H19N.C8H11NS.C7H15N.C6H10N2/c1-10(2)13-9-17-14(15(13)16-4)12-7-5-11(3)6-8-12;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)9-4-6-10(11-3)7-5-9;2*1-9(2,3)10-7-5-4-6-8-10;1-7(2)10-8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8/h5-8,10H,9H2,1-3H3;2*3-8H,1-2H3;4-8H,1-3H3;2*4-8H2,1-3H3;3-7H,1-2H3;7H,3-6H2,1-2H3;3-6H,1-2H3.
What are the key properties of bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine?
bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine has a molecular weight of 1354.10 g/mol, XLogP of 21.76, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butylpiperidine);4-isocyano-5-(4-methylphenyl)-3-propan-2-yl-2H-pyrrole;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine is sourced from PubChem (CID 159583081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).