bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium)

C68H56O11P2 — CID 159888478

IUPACbis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium)
SMILESO=C([O-])c1cc([O-])cc(C(=O)O)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C8H6O5.2C6H6O3/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-6-2-4(7(10)11)1-5(3-6)8(12)13;2*7-4-1-5(8)3-6(9)2-4/h2*1-20H;1-3,9H,(H,10,11)(H,12,13);2*1-3,7-9H/q2*+1;;;/p-2
InChIKeyZOEJLDADKUSLAQ-UHFFFAOYSA-L
MW1111.13 g/mol
LogP9.04
Rot. Bonds10

About bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium)

bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium) (PubChem CID 159888478) has the molecular formula C68H56O11P2 and a molecular weight of 1111.13 g/mol. Its IUPAC name is bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium).

Molecular Properties

Compound Namebis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium)
PubChem CID159888478
Molecular FormulaC68H56O11P2
Molecular Weight1111.13 g/mol
Exact Mass1110.33
IUPAC Namebis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium)
SMILESO=C([O-])c1cc([O-])cc(C(=O)O)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20P.C8H6O5.2C6H6O3/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-6-2-4(7(10)11)1-5(3-6)8(12)13;2*7-4-1-5(8)3-6(9)2-4/h2*1-20H;1-3,9H,(H,10,11)(H,12,13);2*1-3,7-9H/q2*+1;;;/p-2
InChIKeyZOEJLDADKUSLAQ-UHFFFAOYSA-L
XLogP9.04
TPSA221.87 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.13
LogP ≤ 59.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)
CID 20544407
benzene-1,3-dicarboxylic acid;tetraphenylphosphanium
CID 146567535
3,5-dicarboxybenzoate
CID 5460728
benzene-1,3,5-triol;benzoic acid
CID 71381756
3,5-dihydroxybenzoic acid
CID 66745884
cerium(3+) tribenzoate
CID 6452877
sodium 3-carboxybenzoate
CID 23668865
dizinc;benzoate;borate
CID 19995354
calcium;3-carboxybenzoate;hydroxide
CID 140685957
lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)
CID 153347534
hydrogen borate;bis(tetraphenylphosphanium)
CID 174383886
potassium;3-carboxybenzoate;triphenylphosphanium;hydroxide
CID 159149047

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium)?
The IUPAC name of bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium) (CID 159888478) is bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium).
What is the SMILES notation for bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium)?
The canonical SMILES for bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium) is O=C([O-])c1cc([O-])cc(C(=O)O)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium)?
The InChIKey is ZOEJLDADKUSLAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H20P.C8H6O5.2C6H6O3/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;9-6-2-4(7(10)11)1-5(3-6)8(12)13;2*7-4-1-5(8)3-6(9)2-4/h2*1-20H;1-3,9H,(H,10,11)(H,12,13);2*1-3,7-9H/q2*+1;;;/p-2.
What are the key properties of bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium)?
bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium) has a molecular weight of 1111.13 g/mol, XLogP of 9.04, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3,5-triol);3-carboxy-5-oxidobenzoate;bis(tetraphenylphosphanium) is sourced from PubChem (CID 159888478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).