2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate

C40H16Br7NO12-2 — CID 163473996

IUPAC2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate
SMILESO=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.O=C([O-])c1ccccc1.O=c1c(Br)cc2cc3cc([N+](=O)[O-])c(O)c(Br)c3oc-2c1Br
InChIInChI=1S/C20H8Br4O5.C13H4Br3NO5.C7H6O2/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;14-6-2-4-1-5-3-7(17(20)21)11(19)9(16)13(5)22-12(4)8(15)10(6)18;8-7(9)6-4-2-1-3-5-6/h1-6,25H,(H,27,28);1-3,19H;1-5H,(H,8,9)/p-2
InChIKeySMNJWAVRAYYSOL-UHFFFAOYSA-L
MW1261.89 g/mol
LogP11.24
Rot. Bonds4

About 2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate

2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate (PubChem CID 163473996) has the molecular formula C40H16Br7NO12-2 and a molecular weight of 1261.89 g/mol. Its IUPAC name is 2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate.

Molecular Properties

Compound Name2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate
PubChem CID163473996
Molecular FormulaC40H16Br7NO12-2
Molecular Weight1261.89 g/mol
Exact Mass1254.50
IUPAC Name2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate
SMILESO=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.O=C([O-])c1ccccc1.O=c1c(Br)cc2cc3cc([N+](=O)[O-])c(O)c(Br)c3oc-2c1Br
InChIInChI=1S/C20H8Br4O5.C13H4Br3NO5.C7H6O2/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;14-6-2-4-1-5-3-7(17(20)21)11(19)9(16)13(5)22-12(4)8(15)10(6)18;8-7(9)6-4-2-1-3-5-6/h1-6,25H,(H,27,28);1-3,19H;1-5H,(H,8,9)/p-2
InChIKeySMNJWAVRAYYSOL-UHFFFAOYSA-L
XLogP11.24
TPSA224.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.89
LogP ≤ 511.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate?
The IUPAC name of 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) is 2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate.
What is the SMILES notation for 2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate?
The canonical SMILES for 2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate is O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.O=C([O-])c1ccccc1.O=c1c(Br)cc2cc3cc([N+](=O)[O-])c(O)c(Br)c3oc-2c1Br.
What is the InChIKey of 2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate?
The InChIKey is SMNJWAVRAYYSOL-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H8Br4O5.C13H4Br3NO5.C7H6O2/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;14-6-2-4-1-5-3-7(17(20)21)11(19)9(16)13(5)22-12(4)8(15)10(6)18;8-7(9)6-4-2-1-3-5-6/h1-6,25H,(H,27,28);1-3,19H;1-5H,(H,8,9)/p-2.
What are the key properties of 2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate?
2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate has a molecular weight of 1261.89 g/mol, XLogP of 11.24, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,7-tetrabromo-9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;2,4,5-tribromo-6-hydroxy-7-nitroxanthen-3-one;benzoate is sourced from PubChem (CID 163473996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).