sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide

C32H36BNaO8 — CID 177046076

IUPACsodium tetrakis[4-(methoxymethoxy)phenyl]boranuide
SMILESCOCOc1ccc([B-](c2ccc(OCOC)cc2)(c2ccc(OCOC)cc2)c2ccc(OCOC)cc2)cc1.[Na+]
InChIInChI=1S/C32H36BO8.Na/c1-34-21-38-29-13-5-25(6-14-29)33(26-7-15-30(16-8-26)39-22-35-2,27-9-17-31(18-10-27)40-23-36-3)28-11-19-32(20-12-28)41-24-37-4;/h5-20H,21-24H2,1-4H3;/q-1;+1
InChIKeySKPHZEPXMFLRSF-UHFFFAOYSA-N
MW582.43 g/mol
LogP-0.00
Rot. Bonds16

About sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide

sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide (PubChem CID 177046076) has the molecular formula C32H36BNaO8 and a molecular weight of 582.43 g/mol. Its IUPAC name is sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide.

Molecular Properties

Compound Namesodium tetrakis[4-(methoxymethoxy)phenyl]boranuide
PubChem CID177046076
Molecular FormulaC32H36BNaO8
Molecular Weight582.43 g/mol
Exact Mass582.24
IUPAC Namesodium tetrakis[4-(methoxymethoxy)phenyl]boranuide
SMILESCOCOc1ccc([B-](c2ccc(OCOC)cc2)(c2ccc(OCOC)cc2)c2ccc(OCOC)cc2)cc1.[Na+]
InChIInChI=1S/C32H36BO8.Na/c1-34-21-38-29-13-5-25(6-14-29)33(26-7-15-30(16-8-26)39-22-35-2,27-9-17-31(18-10-27)40-23-36-3)28-11-19-32(20-12-28)41-24-37-4;/h5-20H,21-24H2,1-4H3;/q-1;+1
InChIKeySKPHZEPXMFLRSF-UHFFFAOYSA-N
XLogP-0.00
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.43
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(methoxymethoxy)benzene
CID 542643
tetrakis(4-ethoxyphenyl)boranuide
CID 11071374
1-(methoxymethoxy)-4-[2-[4-(methoxymethoxy)phenyl]ethenyl]benzene
CID 5098450
1-ethyl-4-(methoxymethoxy)benzene
CID 54365082
1-methoxy-4-[4-(methoxymethoxy)phenyl]benzene
CID 58029226
1-(methoxymethoxy)-4-(methoxymethyl)benzene
CID 59017141
[4-(methoxymethoxy)phenyl]-methylsilane
CID 162133771
[4-(methoxymethoxy)phenyl]methanol
CID 11607984
1-(methoxymethoxy)-4-[4-[4-(methoxymethoxy)phenyl]buta-1,3-diynyl]benzene
CID 146373657
1-(methoxymethoxy)-4-(trifluoromethyl)benzene
CID 11009076
[4-(methoxymethoxy)phenoxy]boronic acid
CID 54191014
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]prop-1-enyl]benzene
CID 146169543

Frequently Asked Questions

What is the IUPAC name of sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide?
The IUPAC name of sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide (CID 177046076) is sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide.
What is the SMILES notation for sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide?
The canonical SMILES for sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide is COCOc1ccc([B-](c2ccc(OCOC)cc2)(c2ccc(OCOC)cc2)c2ccc(OCOC)cc2)cc1.[Na+].
What is the InChIKey of sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide?
The InChIKey is SKPHZEPXMFLRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BO8.Na/c1-34-21-38-29-13-5-25(6-14-29)33(26-7-15-30(16-8-26)39-22-35-2,27-9-17-31(18-10-27)40-23-36-3)28-11-19-32(20-12-28)41-24-37-4;/h5-20H,21-24H2,1-4H3;/q-1;+1.
What are the key properties of sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide?
sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide has a molecular weight of 582.43 g/mol, XLogP of -0.00, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetrakis[4-(methoxymethoxy)phenyl]boranuide is sourced from PubChem (CID 177046076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).