disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate

C30H12Br4Na2O8 — CID 173338053

IUPACdisodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.O=C1C=C(O)c2ccccc2C1=O.[Na+].[Na+]
InChIInChI=1S/C20H8Br4O5.C10H6O3.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;;/h1-6,25H,(H,27,28);1-5,11H;;/q;;2*+1/p-2
InChIKeyQUNOWNZBEHMJRC-UHFFFAOYSA-L
MW866.01 g/mol
LogP0.41
Rot. Bonds2

About disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate

disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 173338053) has the molecular formula C30H12Br4Na2O8 and a molecular weight of 866.01 g/mol. Its IUPAC name is disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Namedisodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
PubChem CID173338053
Molecular FormulaC30H12Br4Na2O8
Molecular Weight866.01 g/mol
Exact Mass861.71
IUPAC Namedisodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.O=C1C=C(O)c2ccccc2C1=O.[Na+].[Na+]
InChIInChI=1S/C20H8Br4O5.C10H6O3.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;;/h1-6,25H,(H,27,28);1-5,11H;;/q;;2*+1/p-2
InChIKeyQUNOWNZBEHMJRC-UHFFFAOYSA-L
XLogP0.41
TPSA147.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500866.01
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate
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CID 59965239
CID 131875999
CID 131875999
2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate
CID 163473996
sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate
CID 20606678
disodium;azane;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 173114446
disodium;2-(4,5-dibromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydroxide
CID 172523512
disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate
CID 173364925
2-(4,5-dibromo-3-hydroxy-2,7-dinitro-6-oxoxanthen-9-yl)benzaldehyde
CID 89373864
2,4,5,7-tetrabromo-6-hydroxy-9-methylxanthen-3-one
CID 155114887
disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate
CID 20651157
5-(2-aminoethylcarbamothioylamino)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102131024

Frequently Asked Questions

What is the IUPAC name of disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate (CID 173338053) is disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate is O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.O=C1C=C(O)c2ccccc2C1=O.[Na+].[Na+].
What is the InChIKey of disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
The InChIKey is QUNOWNZBEHMJRC-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H8Br4O5.C10H6O3.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;11-8-5-9(12)10(13)7-4-2-1-3-6(7)8;;/h1-6,25H,(H,27,28);1-5,11H;;/q;;2*+1/p-2.
What are the key properties of disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate?
disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 866.01 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 173338053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).