bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate

C46H56B2N4O9 — CID 139142900

IUPACbis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate
SMILESCOC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](OC)(OC)n3c(C)cc(C)c32)cc1.COC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](OC)(OC)n3c(C)cc(C)c32)cc1.O
InChIInChI=1S/2C23H27BN2O4.H2O/c2*1-14-12-16(3)25-21(14)20(18-8-10-19(11-9-18)23(27)28-5)22-15(2)13-17(4)26(22)24(25,29-6)30-7;/h2*8-13H,1-7H3;1H2
InChIKeyJXMBUQKVESCWLU-UHFFFAOYSA-N
MW830.60 g/mol
LogP6.52
Rot. Bonds8

About bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate

bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate (PubChem CID 139142900) has the molecular formula C46H56B2N4O9 and a molecular weight of 830.60 g/mol. Its IUPAC name is bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate.

Molecular Properties

Compound Namebis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate
PubChem CID139142900
Molecular FormulaC46H56B2N4O9
Molecular Weight830.60 g/mol
Exact Mass830.42
IUPAC Namebis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate
SMILESCOC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](OC)(OC)n3c(C)cc(C)c32)cc1.COC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](OC)(OC)n3c(C)cc(C)c32)cc1.O
InChIInChI=1S/2C23H27BN2O4.H2O/c2*1-14-12-16(3)25-21(14)20(18-8-10-19(11-9-18)23(27)28-5)22-15(2)13-17(4)26(22)24(25,29-6)30-7;/h2*8-13H,1-7H3;1H2
InChIKeyJXMBUQKVESCWLU-UHFFFAOYSA-N
XLogP6.52
TPSA136.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.60
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate with MolForge

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Related Compounds

manganese(III)-tetrakis(4-benzoic acid)porphyrin
CID 135961166
8-(4-(Methoxycarbonyl)phenyl)-1,3,5,7-tetramethyl-4,4-difluoro-3a, 4a-diaza-4-bora-s-indacene
CID 73353679
CID 16667712
CID 16667712
Meso-tetra(4-carboxyphenyl)porphine tetramethyl ester
CID 135414044
Mntbap
CID 6610341
Mn(III)TBAP (chloride)
CID 16760566
Mn-TCPP
CID 23789711
Pt(II) meso-Tetra (4-carboxyphenyl) porphine
CID 10942060
BODIPYalkyne
CID 76203565
BODIPYazide
CID 76203566
methyl 4-[12-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-4,6,10-trimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoate
CID 139245177
(FeIII) TCPP
CID 86572599

Frequently Asked Questions

What is the IUPAC name of bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate?
The IUPAC name of bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate (CID 139142900) is bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate.
What is the SMILES notation for bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate?
The canonical SMILES for bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate is COC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](OC)(OC)n3c(C)cc(C)c32)cc1.COC(=O)c1ccc(C2=C3C(C)=CC(C)=[N+]3[B-](OC)(OC)n3c(C)cc(C)c32)cc1.O.
What is the InChIKey of bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate?
The InChIKey is JXMBUQKVESCWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27BN2O4.H2O/c2*1-14-12-16(3)25-21(14)20(18-8-10-19(11-9-18)23(27)28-5)22-15(2)13-17(4)26(22)24(25,29-6)30-7;/h2*8-13H,1-7H3;1H2.
What are the key properties of bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate?
bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate has a molecular weight of 830.60 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 4-(2,2-dimethoxy-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzoate);hydrate is sourced from PubChem (CID 139142900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).