sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate

C32H47B2F8IN11Na — CID 160760238

IUPACsodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate
SMILESCC.CC.CC.CC.Cc1cccnc1N.Cc1cccnc1[N+]#N.FB(F)F.F[B-](F)(F)F.Ic1[nH]nc2ncccc12.[F-].[Na+].c1cnc2[nH]ncc2c1
InChIInChI=1S/C6H4IN3.C6H5N3.C6H6N3.C6H8N2.4C2H6.BF4.BF3.FH.Na/c7-5-4-2-1-3-8-6(4)10-9-5;1-2-5-4-8-9-6(5)7-3-1;1-5-3-2-4-8-6(5)9-7;1-5-3-2-4-8-6(5)7;4*1-2;2-1(3,4)5;2-1(3)4;;/h1-3H,(H,8,9,10);1-4H,(H,7,8,9);2-4H,1H3;2-4H,1H3,(H2,7,8);4*1-2H3;;;1H;/q;;+1;;;;;;-1;;;+1/p-1
InChIKeyRXYRVOLCOPDJEM-UHFFFAOYSA-M
MW909.31 g/mol
LogP5.66
Rot. Bonds

About sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate

sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate (PubChem CID 160760238) has the molecular formula C32H47B2F8IN11Na and a molecular weight of 909.31 g/mol. Its IUPAC name is sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate.

Molecular Properties

Compound Namesodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate
PubChem CID160760238
Molecular FormulaC32H47B2F8IN11Na
Molecular Weight909.31 g/mol
Exact Mass909.30
IUPAC Namesodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate
SMILESCC.CC.CC.CC.Cc1cccnc1N.Cc1cccnc1[N+]#N.FB(F)F.F[B-](F)(F)F.Ic1[nH]nc2ncccc12.[F-].[Na+].c1cnc2[nH]ncc2c1
InChIInChI=1S/C6H4IN3.C6H5N3.C6H6N3.C6H8N2.4C2H6.BF4.BF3.FH.Na/c7-5-4-2-1-3-8-6(4)10-9-5;1-2-5-4-8-9-6(5)7-3-1;1-5-3-2-4-8-6(5)9-7;1-5-3-2-4-8-6(5)7;4*1-2;2-1(3,4)5;2-1(3)4;;/h1-3H,(H,8,9,10);1-4H,(H,7,8,9);2-4H,1H3;2-4H,1H3,(H2,7,8);4*1-2H3;;;1H;/q;;+1;;;;;;-1;;;+1/p-1
InChIKeyRXYRVOLCOPDJEM-UHFFFAOYSA-M
XLogP5.66
TPSA163.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.31
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate?
The IUPAC name of sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate (CID 160760238) is sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate.
What is the SMILES notation for sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate?
The canonical SMILES for sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate is CC.CC.CC.CC.Cc1cccnc1N.Cc1cccnc1[N+]#N.FB(F)F.F[B-](F)(F)F.Ic1[nH]nc2ncccc12.[F-].[Na+].c1cnc2[nH]ncc2c1.
What is the InChIKey of sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate?
The InChIKey is RXYRVOLCOPDJEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4IN3.C6H5N3.C6H6N3.C6H8N2.4C2H6.BF4.BF3.FH.Na/c7-5-4-2-1-3-8-6(4)10-9-5;1-2-5-4-8-9-6(5)7-3-1;1-5-3-2-4-8-6(5)9-7;1-5-3-2-4-8-6(5)7;4*1-2;2-1(3,4)5;2-1(3)4;;/h1-3H,(H,8,9,10);1-4H,(H,7,8,9);2-4H,1H3;2-4H,1H3,(H2,7,8);4*1-2H3;;;1H;/q;;+1;;;;;;-1;;;+1/p-1.
What are the key properties of sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate?
sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate has a molecular weight of 909.31 g/mol, XLogP of 5.66, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethane;3-iodo-2H-pyrazolo[3,4-b]pyridine;3-methylpyridin-2-amine;3-methylpyridine-2-diazonium;1H-pyrazolo[5,4-b]pyridine;trifluoroborane;fluoride;tetrafluoroborate is sourced from PubChem (CID 160760238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).