disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate

C36H24Br2HgN5Na2O6 — CID 173194467

IUPACdisodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate
SMILESO.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[H]/N=C(\N)c1cc(/C(N)=N/[H])c2cc(-c3ccccc3)[nH]c2c1.[Na+].[Na+]
InChIInChI=1S/C20H9Br2O5.C16H15N5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;17-15(18)10-6-12(16(19)20)11-8-13(21-14(11)7-10)9-4-2-1-3-5-9;;;;/h1-7,24H,(H,25,26);1-8,21H,(H3,17,18)(H3,19,20);;;;1H2/q;;;2*+1;/p-2
InChIKeyVXUPWTJRBIZAST-UHFFFAOYSA-L
MW1028.99 g/mol
LogP-1.71
Rot. Bonds5

About disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate

disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate (PubChem CID 173194467) has the molecular formula C36H24Br2HgN5Na2O6 and a molecular weight of 1028.99 g/mol. Its IUPAC name is disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate.

Molecular Properties

Compound Namedisodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate
PubChem CID173194467
Molecular FormulaC36H24Br2HgN5Na2O6
Molecular Weight1028.99 g/mol
Exact Mass1027.96
IUPAC Namedisodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate
SMILESO.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[H]/N=C(\N)c1cc(/C(N)=N/[H])c2cc(-c3ccccc3)[nH]c2c1.[Na+].[Na+]
InChIInChI=1S/C20H9Br2O5.C16H15N5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;17-15(18)10-6-12(16(19)20)11-8-13(21-14(11)7-10)9-4-2-1-3-5-9;;;;/h1-7,24H,(H,25,26);1-8,21H,(H3,17,18)(H3,19,20);;;;1H2/q;;;2*+1;/p-2
InChIKeyVXUPWTJRBIZAST-UHFFFAOYSA-L
XLogP-1.71
TPSA240.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001028.99
LogP ≤ 5-1.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate?
The IUPAC name of disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate (CID 173194467) is disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate.
What is the SMILES notation for disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate?
The canonical SMILES for disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate is O.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[H]/N=C(\N)c1cc(/C(N)=N/[H])c2cc(-c3ccccc3)[nH]c2c1.[Na+].[Na+].
What is the InChIKey of disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate?
The InChIKey is VXUPWTJRBIZAST-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H9Br2O5.C16H15N5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;17-15(18)10-6-12(16(19)20)11-8-13(21-14(11)7-10)9-4-2-1-3-5-9;;;;/h1-7,24H,(H,25,26);1-8,21H,(H3,17,18)(H3,19,20);;;;1H2/q;;;2*+1;/p-2.
What are the key properties of disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate?
disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate has a molecular weight of 1028.99 g/mol, XLogP of -1.71, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate is sourced from PubChem (CID 173194467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).