(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide

C46H39BrO4P2 — CID 162060424

IUPAC(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide
SMILESCOc1cc2c(cc1OC)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC2=O.[Br-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H24O4P.C18H15P.BrH/c1-30-25-18-23-24(19-26(25)31-2)28(32-27(23)29)33(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-19,28H,1-2H3;1-15H;1H/q+1;;/p-1
InChIKeyCKXZMPKQIUTSIY-UHFFFAOYSA-M
MW797.67 g/mol
LogP5.32
Rot. Bonds9

About (5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide

(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide (PubChem CID 162060424) has the molecular formula C46H39BrO4P2 and a molecular weight of 797.67 g/mol. Its IUPAC name is (5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide.

Molecular Properties

Compound Name(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide
PubChem CID162060424
Molecular FormulaC46H39BrO4P2
Molecular Weight797.67 g/mol
Exact Mass796.15
IUPAC Name(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide
SMILESCOc1cc2c(cc1OC)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC2=O.[Br-].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H24O4P.C18H15P.BrH/c1-30-25-18-23-24(19-26(25)31-2)28(32-27(23)29)33(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-19,28H,1-2H3;1-15H;1H/q+1;;/p-1
InChIKeyCKXZMPKQIUTSIY-UHFFFAOYSA-M
XLogP5.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.67
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide?
The IUPAC name of (5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide (CID 162060424) is (5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide.
What is the SMILES notation for (5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide?
The canonical SMILES for (5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide is COc1cc2c(cc1OC)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC2=O.[Br-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide?
The InChIKey is CKXZMPKQIUTSIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24O4P.C18H15P.BrH/c1-30-25-18-23-24(19-26(25)31-2)28(32-27(23)29)33(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-19,28H,1-2H3;1-15H;1H/q+1;;/p-1.
What are the key properties of (5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide?
(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide has a molecular weight of 797.67 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide is sourced from PubChem (CID 162060424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).