bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+)

C54H47FeN6O6 — CID 138394542

IUPACbis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+)
SMILESCC(C)(C)c1ccc([O-])c(/N=N/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc23)c1.CC(C)(C)c1ccc([O-])c(/N=N/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc23)c1.[Fe+3].[H+]
InChIInChI=1S/2C27H25N3O3.Fe/c2*1-27(2,3)18-13-14-23(31)22(16-18)29-30-24-20-12-8-7-9-17(20)15-21(25(24)32)26(33)28-19-10-5-4-6-11-19;/h2*4-16,31-32H,1-3H3,(H,28,33);/q;;+3/p-3/b2*30-29+;
InChIKeyUFGULOISGWWWCA-QGVJMCCGSA-K
MW931.85 g/mol
LogP12.01
Rot. Bonds8

About bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+)

bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+) (PubChem CID 138394542) has the molecular formula C54H47FeN6O6 and a molecular weight of 931.85 g/mol. Its IUPAC name is bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+).

Molecular Properties

Compound Namebis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+)
PubChem CID138394542
Molecular FormulaC54H47FeN6O6
Molecular Weight931.85 g/mol
Exact Mass931.29
IUPAC Namebis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+)
SMILESCC(C)(C)c1ccc([O-])c(/N=N/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc23)c1.CC(C)(C)c1ccc([O-])c(/N=N/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc23)c1.[Fe+3].[H+]
InChIInChI=1S/2C27H25N3O3.Fe/c2*1-27(2,3)18-13-14-23(31)22(16-18)29-30-24-20-12-8-7-9-17(20)15-21(25(24)32)26(33)28-19-10-5-4-6-11-19;/h2*4-16,31-32H,1-3H3,(H,28,33);/q;;+3/p-3/b2*30-29+;
InChIKeyUFGULOISGWWWCA-QGVJMCCGSA-K
XLogP12.01
TPSA199.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.85
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

copper 3-carboxy-1-[[2-oxido-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalen-2-olate
CID 170853804
1-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate
CID 136688245
1-[(3,5-dicarboxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate;didecyl(dimethyl)azanium
CID 161449264
3-methoxy-N-phenyl-4-phenyldiazenylnaphthalene-2-carboxamide
CID 137389574
bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane
CID 161221882
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451
barium(2+);4-chloro-5-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;4-chloro-5-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate
CID 136707974
calcium;3-chloro-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-4-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate
CID 136708596
4-[(4-butyl-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 135991568
4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
CID 136854780
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727
1-N,4-N-bis(4-tert-butylphenyl)naphthalene-1,4-dicarboxamide
CID 67816317

Frequently Asked Questions

What is the IUPAC name of bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+)?
The IUPAC name of bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+) (CID 138394542) is bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+).
What is the SMILES notation for bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+)?
The canonical SMILES for bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+) is CC(C)(C)c1ccc([O-])c(/N=N/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc23)c1.CC(C)(C)c1ccc([O-])c(/N=N/c2c([O-])c(C(=O)Nc3ccccc3)cc3ccccc23)c1.[Fe+3].[H+].
What is the InChIKey of bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+)?
The InChIKey is UFGULOISGWWWCA-QGVJMCCGSA-K. The full InChI is InChI=1S/2C27H25N3O3.Fe/c2*1-27(2,3)18-13-14-23(31)22(16-18)29-30-24-20-12-8-7-9-17(20)15-21(25(24)32)26(33)28-19-10-5-4-6-11-19;/h2*4-16,31-32H,1-3H3,(H,28,33);/q;;+3/p-3/b2*30-29+;.
What are the key properties of bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+)?
bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+) has a molecular weight of 931.85 g/mol, XLogP of 12.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(5-tert-butyl-2-oxidophenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate);hydron;iron(3+) is sourced from PubChem (CID 138394542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).