2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid

C80H133BN15O4+ — CID 161213031

IUPAC2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid
SMILESC1=N[N+]([B-](n2cccn2)(n2cccn2)n2cccn2)=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)/C(C)=C(/C)O.CCC(C)(C)C.O=C(O)c1ccccn1.c1ccc(-[n+]2ccc[nH]2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C12H13BN8.C11H9N.C9H8N2.C8H7N3.C6H5NO2.C6H10O2.C6H14.11C2H6/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-5-9-7(3-1)8-4-6-10-11-8;8-6(9)5-3-1-2-4-7-5;1-4(5(2)7)6(3)8;1-5-6(2,3)4;11*1-2/h1-3,5-12H,4H2;1-9H;1-8H;1-6H,(H,10,11);1-4H,(H,8,9);7H,1-3H3;5H2,1-4H3;11*1-2H3/p+1/b;;;;;5-4-;;;;;;;;;;;;
InChIKeyAJUOZXUPPAJWAM-WCVRSBEBSA-O
MW1379.86 g/mol
LogP21.58
Rot. Bonds9

About 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid

2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid (PubChem CID 161213031) has the molecular formula C80H133BN15O4+ and a molecular weight of 1379.86 g/mol. Its IUPAC name is 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid
PubChem CID161213031
Molecular FormulaC80H133BN15O4+
Molecular Weight1379.86 g/mol
Exact Mass1379.08
IUPAC Name2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid
SMILESC1=N[N+]([B-](n2cccn2)(n2cccn2)n2cccn2)=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)/C(C)=C(/C)O.CCC(C)(C)C.O=C(O)c1ccccn1.c1ccc(-[n+]2ccc[nH]2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccn[nH]2)nc1
InChIInChI=1S/C12H13BN8.C11H9N.C9H8N2.C8H7N3.C6H5NO2.C6H10O2.C6H14.11C2H6/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-5-9-7(3-1)8-4-6-10-11-8;8-6(9)5-3-1-2-4-7-5;1-4(5(2)7)6(3)8;1-5-6(2,3)4;11*1-2/h1-3,5-12H,4H2;1-9H;1-8H;1-6H,(H,10,11);1-4H,(H,8,9);7H,1-3H3;5H2,1-4H3;11*1-2H3/p+1/b;;;;;5-4-;;;;;;;;;;;;
InChIKeyAJUOZXUPPAJWAM-WCVRSBEBSA-O
XLogP21.58
TPSA230.45 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.86
LogP ≤ 521.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)
CID 157299176
pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)
CID 158695393
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)pyridine;3-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);tris(pyridine-2-carboxylic acid);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 159109777
CID 159401675
CID 159401675
CID 161034036
CID 161034036
2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 161350244
hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane)
CID 161459362
CID 162086140
CID 162086140
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid
CID 167712566
Osmium pyridylpyrazolate
CID 129822446
10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane
CID 157380588
CID 157516224
CID 157516224

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid?
The IUPAC name of 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid (CID 161213031) is 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid?
The canonical SMILES for 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid is C1=N[N+]([B-](n2cccn2)(n2cccn2)n2cccn2)=CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)/C(C)=C(/C)O.CCC(C)(C)C.O=C(O)c1ccccn1.c1ccc(-[n+]2ccc[nH]2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccn[nH]2)nc1.
What is the InChIKey of 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid?
The InChIKey is AJUOZXUPPAJWAM-WCVRSBEBSA-O. The full InChI is InChI=1S/C12H13BN8.C11H9N.C9H8N2.C8H7N3.C6H5NO2.C6H10O2.C6H14.11C2H6/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-5-9-7(3-1)8-4-6-10-11-8;8-6(9)5-3-1-2-4-7-5;1-4(5(2)7)6(3)8;1-5-6(2,3)4;11*1-2/h1-3,5-12H,4H2;1-9H;1-8H;1-6H,(H,10,11);1-4H,(H,8,9);7H,1-3H3;5H2,1-4H3;11*1-2H3/p+1/b;;;;;5-4-;;;;;;;;;;;;.
What are the key properties of 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid?
2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid has a molecular weight of 1379.86 g/mol, XLogP of 21.58, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 161213031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).