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

C91H141N13O2S — CID 158776386

IUPACbis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine
SMILESC.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)N1CCCC1.CC(C)Sc1ccncc1.CC(C)n1ccc2cccnc21.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cnc2ccccc21.COc1ccc(C(C)C)cc1.[C-]#[N+]C1=C(C(C)C)CN=C1c1ccc(O)cc1
InChIInChI=1S/C14H14N2O.2C10H12N2.C10H14O.2C9H19N.C8H11NS.C7H15N.C7H11N.C6H10N2.CH4/c1-9(2)12-8-16-13(14(12)15-3)10-4-6-11(17)7-5-10;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;2*1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8;/h4-7,9,17H,8H2,1-2H3;2*3-8H,1-2H3;4-8H,1-3H3;2*4-8H2,1-3H3;3-7H,1-2H3;7H,3-6H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3;1H4
InChIKeyIQNFGDQVUVDULZ-UHFFFAOYSA-N
MW1481.28 g/mol
LogP23.86
Rot. Bonds11

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

bis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine (PubChem CID 158776386) has the molecular formula C91H141N13O2S and a molecular weight of 1481.28 g/mol. Its IUPAC name is bis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine.

Molecular Properties

Compound Namebis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine
PubChem CID158776386
Molecular FormulaC91H141N13O2S
Molecular Weight1481.28 g/mol
Exact Mass1480.11
IUPAC Namebis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine
SMILESC.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)N1CCCC1.CC(C)Sc1ccncc1.CC(C)n1ccc2cccnc21.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cnc2ccccc21.COc1ccc(C(C)C)cc1.[C-]#[N+]C1=C(C(C)C)CN=C1c1ccc(O)cc1
InChIInChI=1S/C14H14N2O.2C10H12N2.C10H14O.2C9H19N.C8H11NS.C7H15N.C7H11N.C6H10N2.CH4/c1-9(2)12-8-16-13(14(12)15-3)10-4-6-11(17)7-5-10;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;2*1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8;/h4-7,9,17H,8H2,1-2H3;2*3-8H,1-2H3;4-8H,1-3H3;2*4-8H2,1-3H3;3-7H,1-2H3;7H,3-6H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3;1H4
InChIKeyIQNFGDQVUVDULZ-UHFFFAOYSA-N
XLogP23.86
TPSA127.18 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.28
LogP ≤ 523.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

CID 157098868
CID 157098868
CID 157463478
CID 157463478
CID 158614642
CID 158614642
CID 158691264
CID 158691264
CID 178169951
CID 178169951
CID 157512346
CID 157512346
CID 158157599
CID 158157599
CID 159154527
CID 159154527
CID 159583081
CID 159583081
CID 160388305
CID 160388305
CID 160498754
CID 160498754
CID 160651637
CID 160651637

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;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-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine (CID 158776386) is bis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;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-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;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-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine is C.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)N1CCCC1.CC(C)Sc1ccncc1.CC(C)n1ccc2cccnc21.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cnc2ccccc21.COc1ccc(C(C)C)cc1.[C-]#[N+]C1=C(C(C)C)CN=C1c1ccc(O)cc1.
What is the InChIKey of bis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine?
The InChIKey is IQNFGDQVUVDULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.2C10H12N2.C10H14O.2C9H19N.C8H11NS.C7H15N.C7H11N.C6H10N2.CH4/c1-9(2)12-8-16-13(14(12)15-3)10-4-6-11(17)7-5-10;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;2*1-7(2)8-5-3-4-6-8;1-6(2)8-5-3-4-7-8;/h4-7,9,17H,8H2,1-2H3;2*3-8H,1-2H3;4-8H,1-3H3;2*4-8H2,1-3H3;3-7H,1-2H3;7H,3-6H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3;1H4.
What are the key properties of bis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine?
bis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine has a molecular weight of 1481.28 g/mol, XLogP of 23.86, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butylpiperidine);4-(4-isocyano-3-propan-2-yl-2H-pyrrol-5-yl)phenol;methane;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylbenzimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolo[2,3-b]pyridine;4-propan-2-ylsulfanylpyridine is sourced from PubChem (CID 158776386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).