4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate

C44H27CrN6O10 — CID 170853746

IUPAC4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate
SMILESO=C(O)c1ccccc1C(=O)c1ccc([O-])c(/N=N/c2c(O)[nH]c3ccccc23)c1.O=C([O-])c1ccccc1C(=O)c1ccc([O-])c(/N=N/c2c(O)[nH]c3ccccc23)c1.[Cr+3]
InChIInChI=1S/2C22H15N3O5.Cr/c2*26-18-10-9-12(20(27)13-5-1-2-6-14(13)22(29)30)11-17(18)24-25-19-15-7-3-4-8-16(15)23-21(19)28;/h2*1-11,23,26,28H,(H,29,30);/q;;+3/p-3/b2*25-24+;
InChIKeySBPSXHUNBYRNTI-RWHCZFQZSA-K
MW851.73 g/mol
LogP7.25
Rot. Bonds10

About 4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate

4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate (PubChem CID 170853746) has the molecular formula C44H27CrN6O10 and a molecular weight of 851.73 g/mol. Its IUPAC name is 4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate.

Molecular Properties

Compound Name4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate
PubChem CID170853746
Molecular FormulaC44H27CrN6O10
Molecular Weight851.73 g/mol
Exact Mass851.12
IUPAC Name4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate
SMILESO=C(O)c1ccccc1C(=O)c1ccc([O-])c(/N=N/c2c(O)[nH]c3ccccc23)c1.O=C([O-])c1ccccc1C(=O)c1ccc([O-])c(/N=N/c2c(O)[nH]c3ccccc23)c1.[Cr+3]
InChIInChI=1S/2C22H15N3O5.Cr/c2*26-18-10-9-12(20(27)13-5-1-2-6-14(13)22(29)30)11-17(18)24-25-19-15-7-3-4-8-16(15)23-21(19)28;/h2*1-11,23,26,28H,(H,29,30);/q;;+3/p-3/b2*25-24+;
InChIKeySBPSXHUNBYRNTI-RWHCZFQZSA-K
XLogP7.25
TPSA279.17 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.73
LogP ≤ 57.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate?
The IUPAC name of 4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate (CID 170853746) is 4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate.
What is the SMILES notation for 4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate?
The canonical SMILES for 4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate is O=C(O)c1ccccc1C(=O)c1ccc([O-])c(/N=N/c2c(O)[nH]c3ccccc23)c1.O=C([O-])c1ccccc1C(=O)c1ccc([O-])c(/N=N/c2c(O)[nH]c3ccccc23)c1.[Cr+3].
What is the InChIKey of 4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate?
The InChIKey is SBPSXHUNBYRNTI-RWHCZFQZSA-K. The full InChI is InChI=1S/2C22H15N3O5.Cr/c2*26-18-10-9-12(20(27)13-5-1-2-6-14(13)22(29)30)11-17(18)24-25-19-15-7-3-4-8-16(15)23-21(19)28;/h2*1-11,23,26,28H,(H,29,30);/q;;+3/p-3/b2*25-24+;.
What are the key properties of 4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate?
4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate has a molecular weight of 851.73 g/mol, XLogP of 7.25, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxybenzoyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]phenolate;chromium(3+);2-[3-[(2-hydroxy-1H-indol-3-yl)diazenyl]-4-oxidobenzoyl]benzoate is sourced from PubChem (CID 170853746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).