carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate

C93H260Nb9O36Ta4-2 — CID 158197944

IUPACcarbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate
SMILESCC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(O)CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Nb+2].[Nb+2].[Nb+2].[Nb+2].[Nb].[Nb].[Nb].[Nb].[Nb].[Ta+2].[Ta+2].[Ta].[Ta]
InChIInChI=1S/C7H8O2.C4H10O2.17C4H10O.14CH3.9Nb.15H2O.4Ta/c8-7(9)6-4-2-1-3-5-6;1-4(2,6)3-5;17*1-4(2,3)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-5,7-9H;5-6H,3H2,1-2H3;17*5H,1-3H3;14*1H3;;;;;;;;;;15*1H2;;;;/q;;;;;;;;;;;;;;;;;;;14*-1;;;;;;4*+2;;;;;;;;;;;;;;;;;;2*+2
InChIKeyBSIIKBUEBQNLLR-UHFFFAOYSA-N
MW3515.01 g/mol
LogP7.53
Rot. Bonds2

About carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate

carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate (PubChem CID 158197944) has the molecular formula C93H260Nb9O36Ta4-2 and a molecular weight of 3515.01 g/mol. Its IUPAC name is carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate.

Molecular Properties

Compound Namecarbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate
PubChem CID158197944
Molecular FormulaC93H260Nb9O36Ta4-2
Molecular Weight3515.01 g/mol
Exact Mass3513.80
IUPAC Namecarbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate
SMILESCC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(O)CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Nb+2].[Nb+2].[Nb+2].[Nb+2].[Nb].[Nb].[Nb].[Nb].[Nb].[Ta+2].[Ta+2].[Ta].[Ta]
InChIInChI=1S/C7H8O2.C4H10O2.17C4H10O.14CH3.9Nb.15H2O.4Ta/c8-7(9)6-4-2-1-3-5-6;1-4(2,6)3-5;17*1-4(2,3)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-5,7-9H;5-6H,3H2,1-2H3;17*5H,1-3H3;14*1H3;;;;;;;;;;15*1H2;;;;/q;;;;;;;;;;;;;;;;;;;14*-1;;;;;;4*+2;;;;;;;;;;;;;;;;;;2*+2
InChIKeyBSIIKBUEBQNLLR-UHFFFAOYSA-N
XLogP7.53
TPSA897.33 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds2
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003515.01
LogP ≤ 57.53
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate with MolForge

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Related Compounds

carbanide;tris(phenylmethanediol);zinc;dihydrate
CID 20663003
phenylmethanediol;titanium;bis(titanium(3+));dihydrate
CID 139244939
2-methylpropan-2-ol;1-phenylethanol
CID 160949043
2,2-dimethyl-3,3-diphenylpropan-1-ol
CID 15315706
(4S)-2-methyl-4-phenylpentan-2-ol
CID 129361688
phenol;phenylmethanediol
CID 174902406
2,3-dimethylbutane-2,3-diol;1-phenylethanol
CID 67631199
4-chloro-2-methyl-4-phenylbutan-2-ol
CID 174946431
(1S,3R)-1,3-diphenylbutane-1,3-diol
CID 13113333
(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
2-methyl-5-phenylhexan-2-ol
CID 12716609
3,3-dimethyl-4-phenylbutane-1,2,4-triol
CID 132576079

Frequently Asked Questions

What is the IUPAC name of carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate?
The IUPAC name of carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate (CID 158197944) is carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate.
What is the SMILES notation for carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate?
The canonical SMILES for carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate is CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(C)O.CC(C)(O)CO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC(O)c1ccccc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Nb+2].[Nb+2].[Nb+2].[Nb+2].[Nb].[Nb].[Nb].[Nb].[Nb].[Ta+2].[Ta+2].[Ta].[Ta].
What is the InChIKey of carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate?
The InChIKey is BSIIKBUEBQNLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C4H10O2.17C4H10O.14CH3.9Nb.15H2O.4Ta/c8-7(9)6-4-2-1-3-5-6;1-4(2,6)3-5;17*1-4(2,3)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-5,7-9H;5-6H,3H2,1-2H3;17*5H,1-3H3;14*1H3;;;;;;;;;;15*1H2;;;;/q;;;;;;;;;;;;;;;;;;;14*-1;;;;;;4*+2;;;;;;;;;;;;;;;;;;2*+2.
What are the key properties of carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate?
carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate has a molecular weight of 3515.01 g/mol, XLogP of 7.53, 2 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate is sourced from PubChem (CID 158197944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).