carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate

C54H68CoCr2N4O9-2 — CID 157167093

IUPACcarbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate
SMILESCc1cc(C)c(O)c(/C=N/C2CCCC[C@H]2/N=C/c2cc(C)cc(C)c2O)c1.Cc1cc(C)c(O)c(/C=N/C2CCCC[C@H]2/N=C/c2cc(C)cc(C)c2O)c1.O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[CH3-].[Co].[Cr].[Cr]
InChIInChI=1S/2C24H30N2O2.4CO.2CH3.Co.2Cr.H2O/c2*1-15-9-17(3)23(27)19(11-15)13-25-21-7-5-6-8-22(21)26-14-20-12-16(2)10-18(4)24(20)28;4*1-2;;;;;;/h2*9-14,21-22,27-28H,5-8H2,1-4H3;;;;;2*1H3;;;;1H2/q;;;;;;2*-1;;;;/b2*25-13+,26-14+;;;;;;;;;;/t2*21-,22?;;;;;;;;;;/m11........../s1
InChIKeyBGJWLZBOCQQKFD-SVMOFFQXSA-N
MW1080.08 g/mol
LogP10.28
Rot. Bonds8

About carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate

carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate (PubChem CID 157167093) has the molecular formula C54H68CoCr2N4O9-2 and a molecular weight of 1080.08 g/mol. Its IUPAC name is carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate.

Molecular Properties

Compound Namecarbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate
PubChem CID157167093
Molecular FormulaC54H68CoCr2N4O9-2
Molecular Weight1080.08 g/mol
Exact Mass1079.31
IUPAC Namecarbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate
SMILESCc1cc(C)c(O)c(/C=N/C2CCCC[C@H]2/N=C/c2cc(C)cc(C)c2O)c1.Cc1cc(C)c(O)c(/C=N/C2CCCC[C@H]2/N=C/c2cc(C)cc(C)c2O)c1.O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[CH3-].[Co].[Cr].[Cr]
InChIInChI=1S/2C24H30N2O2.4CO.2CH3.Co.2Cr.H2O/c2*1-15-9-17(3)23(27)19(11-15)13-25-21-7-5-6-8-22(21)26-14-20-12-16(2)10-18(4)24(20)28;4*1-2;;;;;;/h2*9-14,21-22,27-28H,5-8H2,1-4H3;;;;;2*1H3;;;;1H2/q;;;;;;2*-1;;;;/b2*25-13+,26-14+;;;;;;;;;;/t2*21-,22?;;;;;;;;;;/m11........../s1
InChIKeyBGJWLZBOCQQKFD-SVMOFFQXSA-N
XLogP10.28
TPSA241.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.08
LogP ≤ 510.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate?
The IUPAC name of carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate (CID 157167093) is carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate.
What is the SMILES notation for carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate?
The canonical SMILES for carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate is Cc1cc(C)c(O)c(/C=N/C2CCCC[C@H]2/N=C/c2cc(C)cc(C)c2O)c1.Cc1cc(C)c(O)c(/C=N/C2CCCC[C@H]2/N=C/c2cc(C)cc(C)c2O)c1.O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[CH3-].[Co].[Cr].[Cr].
What is the InChIKey of carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate?
The InChIKey is BGJWLZBOCQQKFD-SVMOFFQXSA-N. The full InChI is InChI=1S/2C24H30N2O2.4CO.2CH3.Co.2Cr.H2O/c2*1-15-9-17(3)23(27)19(11-15)13-25-21-7-5-6-8-22(21)26-14-20-12-16(2)10-18(4)24(20)28;4*1-2;;;;;;/h2*9-14,21-22,27-28H,5-8H2,1-4H3;;;;;2*1H3;;;;1H2/q;;;;;;2*-1;;;;/b2*25-13+,26-14+;;;;;;;;;;/t2*21-,22?;;;;;;;;;;/m11........../s1.
What are the key properties of carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate?
carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate has a molecular weight of 1080.08 g/mol, XLogP of 10.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;carbon monoxide;chromium;cobalt;bis(2-[[(2R)-2-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-dimethylphenol);hydrate is sourced from PubChem (CID 157167093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).