bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane

C47H36Cl2FeN6O6 — CID 161221882

IUPACbis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane
SMILESC.O=C(Nc1ccccc1)c1cc2ccccc2c(/N=N\c2cc(Cl)ccc2O)c1O.O=C(Nc1ccccc1)c1cc2ccccc2c(/N=N\c2cc(Cl)ccc2O)c1O.[Fe]
InChIInChI=1S/2C23H16ClN3O3.CH4.Fe/c2*24-15-10-11-20(28)19(13-15)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-16-7-2-1-3-8-16;;/h2*1-13,28-29H,(H,25,30);1H4;/b2*27-26-;;
InChIKeyRZPAXGPZHXOOSA-IPDPVKNXSA-N
MW907.59 g/mol
LogP13.78
Rot. Bonds8

About bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane

bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane (PubChem CID 161221882) has the molecular formula C47H36Cl2FeN6O6 and a molecular weight of 907.59 g/mol. Its IUPAC name is bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane.

Molecular Properties

Compound Namebis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane
PubChem CID161221882
Molecular FormulaC47H36Cl2FeN6O6
Molecular Weight907.59 g/mol
Exact Mass906.14
IUPAC Namebis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane
SMILESC.O=C(Nc1ccccc1)c1cc2ccccc2c(/N=N\c2cc(Cl)ccc2O)c1O.O=C(Nc1ccccc1)c1cc2ccccc2c(/N=N\c2cc(Cl)ccc2O)c1O.[Fe]
InChIInChI=1S/2C23H16ClN3O3.CH4.Fe/c2*24-15-10-11-20(28)19(13-15)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-16-7-2-1-3-8-16;;/h2*1-13,28-29H,(H,25,30);1H4;/b2*27-26-;;
InChIKeyRZPAXGPZHXOOSA-IPDPVKNXSA-N
XLogP13.78
TPSA188.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.59
LogP ≤ 513.78
H-Bond Donors ≤ 56
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'}

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Related Compounds

1-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-(phenylcarbamoyl)naphthalen-2-olate
CID 136688245
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
2-N,7-N-bis(4-chlorophenyl)-4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalene-2,7-dicarboxamide;4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-2-N,7-N-bis(4-methylphenyl)naphthalene-2,7-dicarboxamide;4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-2-N,7-N-diphenylnaphthalene-2,7-dicarboxamide;methane
CID 159447607
4-[(4-butyl-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 135991568
3-[anilino(hydroxy)methyl]-1-[(5-chloro-2-hydroxyphenyl)diazenyl]naphthalen-2-ol
CID 138503014
5-chloro-3-[[2-hydroxy-3-[(3-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid
CID 136707911
N-[3-chloro-4-[[3-hydroxy-4-[[2-methoxy-3-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carbonyl]amino]phenyl]-3-hydroxy-4-[[2-methoxy-3-(phenylcarbamoyl)phenyl]diazenyl]naphthalene-2-carboxamide
CID 177482631
N-(3-chlorophenyl)-4-[[7-[[3-[(3-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxamide
CID 135584933
(2,5-dichlorophenyl) 3-[[3-[[4-[[4-[[3-(2,5-dichlorophenoxy)carbonyl-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzoate
CID 136854745
2,5-dichloro-1-N,4-N-bis[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalen-2-yl]benzene-1,4-dicarboxamide
CID 135985589
4-[[4-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-N-[4-[[4-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]benzenecarboximidic acid
CID 136849552
4-chloro-2-[[3-[(3-chloro-5-methoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136855114

Frequently Asked Questions

What is the IUPAC name of bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane?
The IUPAC name of bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane (CID 161221882) is bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane.
What is the SMILES notation for bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane?
The canonical SMILES for bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane is C.O=C(Nc1ccccc1)c1cc2ccccc2c(/N=N\c2cc(Cl)ccc2O)c1O.O=C(Nc1ccccc1)c1cc2ccccc2c(/N=N\c2cc(Cl)ccc2O)c1O.[Fe].
What is the InChIKey of bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane?
The InChIKey is RZPAXGPZHXOOSA-IPDPVKNXSA-N. The full InChI is InChI=1S/2C23H16ClN3O3.CH4.Fe/c2*24-15-10-11-20(28)19(13-15)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-16-7-2-1-3-8-16;;/h2*1-13,28-29H,(H,25,30);1H4;/b2*27-26-;;.
What are the key properties of bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane?
bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane has a molecular weight of 907.59 g/mol, XLogP of 13.78, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide);iron;methane is sourced from PubChem (CID 161221882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).