lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)

C38H20Cl2CrLiN10O12 — CID 170840880

IUPAClithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c(/C=N/c3cc([N+](=O)[O-])ccc3[O-])c2)c(Cl)c1.O=[N+]([O-])c1ccc(/N=N\c2ccc([O-])c(/C=N/c3cc([N+](=O)[O-])ccc3[O-])c2)c(Cl)c1.[Cr+3].[Li+]
InChIInChI=1S/2C19H12ClN5O6.Cr.Li/c2*20-15-8-13(24(28)29)2-4-16(15)23-22-12-1-5-18(26)11(7-12)10-21-17-9-14(25(30)31)3-6-19(17)27;;/h2*1-10,26-27H;;/q;;+3;+1/p-4/b21-10+,23-22+;21-10+,23-22-;;
InChIKeyUJUXQWXFLGHAQX-GCLJEWNSSA-J
MW938.48 g/mol
LogP5.94
Rot. Bonds12

About lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)

lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+) (PubChem CID 170840880) has the molecular formula C38H20Cl2CrLiN10O12 and a molecular weight of 938.48 g/mol. Its IUPAC name is lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+).

Molecular Properties

Compound Namelithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)
PubChem CID170840880
Molecular FormulaC38H20Cl2CrLiN10O12
Molecular Weight938.48 g/mol
Exact Mass937.02
IUPAC Namelithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c(/C=N/c3cc([N+](=O)[O-])ccc3[O-])c2)c(Cl)c1.O=[N+]([O-])c1ccc(/N=N\c2ccc([O-])c(/C=N/c3cc([N+](=O)[O-])ccc3[O-])c2)c(Cl)c1.[Cr+3].[Li+]
InChIInChI=1S/2C19H12ClN5O6.Cr.Li/c2*20-15-8-13(24(28)29)2-4-16(15)23-22-12-1-5-18(26)11(7-12)10-21-17-9-14(25(30)31)3-6-19(17)27;;/h2*1-10,26-27H;;/q;;+3;+1/p-4/b21-10+,23-22+;21-10+,23-22-;;
InChIKeyUJUXQWXFLGHAQX-GCLJEWNSSA-J
XLogP5.94
TPSA338.96 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.48
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
2-[(4-bromo-3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 2185227
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate
CID 2180482
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
N-(2-chloro-4-nitrophenyl)-1-phenylmethanimine
CID 95564004
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
CID 136620756
CID 136620756
2-[(4-methyl-3-sulfamoylphenyl)iminomethyl]-4-nitrophenolate
CID 7637601
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
2-[(2-chloro-5-nitrophenyl)iminomethyl]phenol
CID 3614500

Frequently Asked Questions

What is the IUPAC name of lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)?
The IUPAC name of lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+) (CID 170840880) is lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+).
What is the SMILES notation for lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)?
The canonical SMILES for lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+) is O=[N+]([O-])c1ccc(/N=N/c2ccc([O-])c(/C=N/c3cc([N+](=O)[O-])ccc3[O-])c2)c(Cl)c1.O=[N+]([O-])c1ccc(/N=N\c2ccc([O-])c(/C=N/c3cc([N+](=O)[O-])ccc3[O-])c2)c(Cl)c1.[Cr+3].[Li+].
What is the InChIKey of lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)?
The InChIKey is UJUXQWXFLGHAQX-GCLJEWNSSA-J. The full InChI is InChI=1S/2C19H12ClN5O6.Cr.Li/c2*20-15-8-13(24(28)29)2-4-16(15)23-22-12-1-5-18(26)11(7-12)10-21-17-9-14(25(30)31)3-6-19(17)27;;/h2*1-10,26-27H;;/q;;+3;+1/p-4/b21-10+,23-22+;21-10+,23-22-;;.
What are the key properties of lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+)?
lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+) has a molecular weight of 938.48 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;bis(4-[(2-chloro-4-nitrophenyl)diazenyl]-2-[(5-nitro-2-oxidophenyl)iminomethyl]phenolate);chromium(3+) is sourced from PubChem (CID 170840880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).