actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

C68H46Ac2O14P2 — CID 160757991

IUPACactinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCOC(=O)c1cc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)cc1P(c1ccccc1)c1ccccc1.COC(=O)c1cc2c(cc1P(c1ccccc1)c1ccccc1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.[Ac].[Ac]
InChIInChI=1S/2C34H23O7P.2Ac/c1-39-32(37)25-18-28-24(19-31(25)42(22-8-4-2-5-9-22)23-10-6-3-7-11-23)33(38)41-34(28)26-14-12-20(35)16-29(26)40-30-17-21(36)13-15-27(30)34;1-40-34(39)28-18-26(32-24-14-12-20(35)16-29(24)41-30-17-21(36)13-15-25(30)32)27(33(37)38)19-31(28)42(22-8-4-2-5-9-22)23-10-6-3-7-11-23;;/h2-19,35-36H,1H3;2-19,35H,1H3,(H,37,38);;
InChIKeyFJSUQNNANGMPGI-UHFFFAOYSA-N
MW1603.05 g/mol
LogP10.72
Rot. Bonds10

About actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 160757991) has the molecular formula C68H46Ac2O14P2 and a molecular weight of 1603.05 g/mol. Its IUPAC name is actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Nameactinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
PubChem CID160757991
Molecular FormulaC68H46Ac2O14P2
Molecular Weight1603.05 g/mol
Exact Mass1602.29
IUPAC Nameactinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
SMILESCOC(=O)c1cc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)cc1P(c1ccccc1)c1ccccc1.COC(=O)c1cc2c(cc1P(c1ccccc1)c1ccccc1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.[Ac].[Ac]
InChIInChI=1S/2C34H23O7P.2Ac/c1-39-32(37)25-18-28-24(19-31(25)42(22-8-4-2-5-9-22)23-10-6-3-7-11-23)33(38)41-34(28)26-14-12-20(35)16-29(26)40-30-17-21(36)13-15-27(30)34;1-40-34(39)28-18-26(32-24-14-12-20(35)16-29(24)41-30-17-21(36)13-15-25(30)32)27(33(37)38)19-31(28)42(22-8-4-2-5-9-22)23-10-6-3-7-11-23;;/h2-19,35-36H,1H3;2-19,35H,1H3,(H,37,38);;
InChIKeyFJSUQNNANGMPGI-UHFFFAOYSA-N
XLogP10.72
TPSA216.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.05
LogP ≤ 510.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
[10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate
CID 158061697
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481

Frequently Asked Questions

What is the IUPAC name of actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The IUPAC name of actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 160757991) is actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.
What is the SMILES notation for actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The canonical SMILES for actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is COC(=O)c1cc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)cc1P(c1ccccc1)c1ccccc1.COC(=O)c1cc2c(cc1P(c1ccccc1)c1ccccc1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.[Ac].[Ac].
What is the InChIKey of actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
The InChIKey is FJSUQNNANGMPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H23O7P.2Ac/c1-39-32(37)25-18-28-24(19-31(25)42(22-8-4-2-5-9-22)23-10-6-3-7-11-23)33(38)41-34(28)26-14-12-20(35)16-29(26)40-30-17-21(36)13-15-27(30)34;1-40-34(39)28-18-26(32-24-14-12-20(35)16-29(24)41-30-17-21(36)13-15-25(30)32)27(33(37)38)19-31(28)42(22-8-4-2-5-9-22)23-10-6-3-7-11-23;;/h2-19,35-36H,1H3;2-19,35H,1H3,(H,37,38);;.
What are the key properties of actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?
actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 1603.05 g/mol, XLogP of 10.72, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 160757991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).