tris(3,4-dimethoxyphenyl) borate

C24H27BO9 — CID 67306182

IUPACtris(3,4-dimethoxyphenyl) borate
SMILESCOc1ccc(OB(Oc2ccc(OC)c(OC)c2)Oc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H27BO9/c1-26-19-10-7-16(13-22(19)29-4)32-25(33-17-8-11-20(27-2)23(14-17)30-5)34-18-9-12-21(28-3)24(15-18)31-6/h7-15H,1-6H3
InChIKeyLEFCMVWCSYYDGW-UHFFFAOYSA-N
MW470.28 g/mol
LogP4.26
Rot. Bonds12

About tris(3,4-dimethoxyphenyl) borate

tris(3,4-dimethoxyphenyl) borate (PubChem CID 67306182) has the molecular formula C24H27BO9 and a molecular weight of 470.28 g/mol. Its IUPAC name is tris(3,4-dimethoxyphenyl) borate.

Molecular Properties

Compound Nametris(3,4-dimethoxyphenyl) borate
PubChem CID67306182
Molecular FormulaC24H27BO9
Molecular Weight470.28 g/mol
Exact Mass470.17
IUPAC Nametris(3,4-dimethoxyphenyl) borate
SMILESCOc1ccc(OB(Oc2ccc(OC)c(OC)c2)Oc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C24H27BO9/c1-26-19-10-7-16(13-22(19)29-4)32-25(33-17-8-11-20(27-2)23(14-17)30-5)34-18-9-12-21(28-3)24(15-18)31-6/h7-15H,1-6H3
InChIKeyLEFCMVWCSYYDGW-UHFFFAOYSA-N
XLogP4.26
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
(3,4-dimethoxyphenoxy) hypochlorite
CID 88615367
1,2,3,5-tetramethoxybenzene;1,2,4-trimethoxybenzene
CID 54271001
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
(3,4-dimethoxyphenyl) acetate
CID 593001
1,2-dimethoxy-4-(5-methoxy-2-methylphenoxy)benzene
CID 123959246
O-(2,5-dimethoxyphenyl)hydroxylamine
CID 117273124
ditert-butyl-bis(3,4-dimethoxyphenoxy)silane
CID 10765897
potassium 3,4-dimethoxyphenolate
CID 23662144
2-(3,4-dimethoxyphenoxy)-4-methoxyaniline
CID 123638335
(2-methoxy-4-methoxycarbonyloxyphenyl) methanesulfonate
CID 88541783
1,4-dimethoxy-2-(3-methoxyphenoxy)benzene
CID 95561214

Frequently Asked Questions

What is the IUPAC name of tris(3,4-dimethoxyphenyl) borate?
The IUPAC name of tris(3,4-dimethoxyphenyl) borate (CID 67306182) is tris(3,4-dimethoxyphenyl) borate.
What is the SMILES notation for tris(3,4-dimethoxyphenyl) borate?
The canonical SMILES for tris(3,4-dimethoxyphenyl) borate is COc1ccc(OB(Oc2ccc(OC)c(OC)c2)Oc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of tris(3,4-dimethoxyphenyl) borate?
The InChIKey is LEFCMVWCSYYDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BO9/c1-26-19-10-7-16(13-22(19)29-4)32-25(33-17-8-11-20(27-2)23(14-17)30-5)34-18-9-12-21(28-3)24(15-18)31-6/h7-15H,1-6H3.
What are the key properties of tris(3,4-dimethoxyphenyl) borate?
tris(3,4-dimethoxyphenyl) borate has a molecular weight of 470.28 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,4-dimethoxyphenyl) borate is sourced from PubChem (CID 67306182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).