carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))

C29H31B2NO6Rb2 — CID 158210955

IUPACcarbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))
SMILESCc1ccccc1Oc1ccc2c(c1)COB2O.Cc1cccnc1Oc1ccc2c(c1)COB2O.[CH3-].[CH3-].[Rb+].[Rb+]
InChIInChI=1S/C14H13BO3.C13H12BNO3.2CH3.2Rb/c1-10-4-2-3-5-14(10)18-12-6-7-13-11(8-12)9-17-15(13)16;1-9-3-2-6-15-13(9)18-11-4-5-12-10(7-11)8-17-14(12)16;;;;/h2-8,16H,9H2,1H3;2-7,16H,8H2,1H3;2*1H3;;/q;;2*-1;2*+1
InChIKeyHCFDLFGFIODYBR-UHFFFAOYSA-N
MW682.13 g/mol
LogP-1.69
Rot. Bonds4

About carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))

carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+)) (PubChem CID 158210955) has the molecular formula C29H31B2NO6Rb2 and a molecular weight of 682.13 g/mol. Its IUPAC name is carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+)).

Molecular Properties

Compound Namecarbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))
PubChem CID158210955
Molecular FormulaC29H31B2NO6Rb2
Molecular Weight682.13 g/mol
Exact Mass681.06
IUPAC Namecarbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))
SMILESCc1ccccc1Oc1ccc2c(c1)COB2O.Cc1cccnc1Oc1ccc2c(c1)COB2O.[CH3-].[CH3-].[Rb+].[Rb+]
InChIInChI=1S/C14H13BO3.C13H12BNO3.2CH3.2Rb/c1-10-4-2-3-5-14(10)18-12-6-7-13-11(8-12)9-17-15(13)16;1-9-3-2-6-15-13(9)18-11-4-5-12-10(7-11)8-17-14(12)16;;;;/h2-8,16H,9H2,1H3;2-7,16H,8H2,1H3;2*1H3;;/q;;2*-1;2*+1
InChIKeyHCFDLFGFIODYBR-UHFFFAOYSA-N
XLogP-1.69
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.13
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))?
The IUPAC name of carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+)) (CID 158210955) is carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+)).
What is the SMILES notation for carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))?
The canonical SMILES for carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+)) is Cc1ccccc1Oc1ccc2c(c1)COB2O.Cc1cccnc1Oc1ccc2c(c1)COB2O.[CH3-].[CH3-].[Rb+].[Rb+].
What is the InChIKey of carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))?
The InChIKey is HCFDLFGFIODYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO3.C13H12BNO3.2CH3.2Rb/c1-10-4-2-3-5-14(10)18-12-6-7-13-11(8-12)9-17-15(13)16;1-9-3-2-6-15-13(9)18-11-4-5-12-10(7-11)8-17-14(12)16;;;;/h2-8,16H,9H2,1H3;2-7,16H,8H2,1H3;2*1H3;;/q;;2*-1;2*+1.
What are the key properties of carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+))?
carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+)) has a molecular weight of 682.13 g/mol, XLogP of -1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-3-methylpyridine;1-hydroxy-5-(2-methylphenoxy)-3H-2,1-benzoxaborole;bis(rubidium(1+)) is sourced from PubChem (CID 158210955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).