sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate

C42H24Br3NaO5 — CID 20606678

IUPACsodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate
SMILESCCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(-c3ccc(-c4cccc5ccccc45)c4ccccc34)c([O-])c(Br)cc12.[Na+]
InChIInChI=1S/C42H25Br3O5.Na/c1-2-49-42(48)30-16-8-7-15-28(30)35-31-20-33(43)38(46)36(40(31)50-41-32(35)21-34(44)39(47)37(41)45)29-19-18-27(25-13-5-6-14-26(25)29)24-17-9-11-22-10-3-4-12-23(22)24;/h3-21,46H,2H2,1H3;/q;+1/p-1
InChIKeyAWXNKJKTUTXUNU-UHFFFAOYSA-M
MW871.35 g/mol
LogP8.75
Rot. Bonds5

About sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate

sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate (PubChem CID 20606678) has the molecular formula C42H24Br3NaO5 and a molecular weight of 871.35 g/mol. Its IUPAC name is sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate.

Molecular Properties

Compound Namesodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate
PubChem CID20606678
Molecular FormulaC42H24Br3NaO5
Molecular Weight871.35 g/mol
Exact Mass867.91
IUPAC Namesodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate
SMILESCCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(-c3ccc(-c4cccc5ccccc45)c4ccccc34)c([O-])c(Br)cc12.[Na+]
InChIInChI=1S/C42H25Br3O5.Na/c1-2-49-42(48)30-16-8-7-15-28(30)35-31-20-33(43)38(46)36(40(31)50-41-32(35)21-34(44)39(47)37(41)45)29-19-18-27(25-13-5-6-14-26(25)29)24-17-9-11-22-10-3-4-12-23(22)24;/h3-21,46H,2H2,1H3;/q;+1/p-1
InChIKeyAWXNKJKTUTXUNU-UHFFFAOYSA-M
XLogP8.75
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.35
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 131875999
CID 131875999
2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate
CID 169278542
disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 173338053
disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate
CID 59965239
[4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride
CID 10168278
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
ethyl 2-(2-methoxyphenyl)-3-methyl-4-oxochromene-8-carboxylate
CID 13288104
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 2-pyren-1-ylbenzoate
CID 58219965
octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 5179130
ethyl 2-(2-ethoxyphenyl)-3-methyl-4-oxochromene-8-carboxylate
CID 13288110
ethyl 5-methyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
CID 18670784

Frequently Asked Questions

What is the IUPAC name of sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate?
The IUPAC name of sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate (CID 20606678) is sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate.
What is the SMILES notation for sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate?
The canonical SMILES for sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate is CCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(-c3ccc(-c4cccc5ccccc45)c4ccccc34)c([O-])c(Br)cc12.[Na+].
What is the InChIKey of sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate?
The InChIKey is AWXNKJKTUTXUNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H25Br3O5.Na/c1-2-49-42(48)30-16-8-7-15-28(30)35-31-20-33(43)38(46)36(40(31)50-41-32(35)21-34(44)39(47)37(41)45)29-19-18-27(25-13-5-6-14-26(25)29)24-17-9-11-22-10-3-4-12-23(22)24;/h3-21,46H,2H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate?
sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate has a molecular weight of 871.35 g/mol, XLogP of 8.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate is sourced from PubChem (CID 20606678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).