cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)

C38H46Cl4CoN2O4 — CID 139064620

IUPACcobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)
SMILESCC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.Clc1cncc(Cl)c1.Clc1cncc(Cl)c1.[Co]
InChIInChI=1S/2C14H20O2.2C5H3Cl2N.Co/c2*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;2*6-4-1-5(7)3-8-2-4;/h2*7-8H,1-6H3;2*1-3H;
InChIKeyIYDHEJIKIOBXAR-UHFFFAOYSA-N
MW795.54 g/mol
LogP10.94
Rot. Bonds

About cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)

cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine) (PubChem CID 139064620) has the molecular formula C38H46Cl4CoN2O4 and a molecular weight of 795.54 g/mol. Its IUPAC name is cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine).

Molecular Properties

Compound Namecobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)
PubChem CID139064620
Molecular FormulaC38H46Cl4CoN2O4
Molecular Weight795.54 g/mol
Exact Mass793.15
IUPAC Namecobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)
SMILESCC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.Clc1cncc(Cl)c1.Clc1cncc(Cl)c1.[Co]
InChIInChI=1S/2C14H20O2.2C5H3Cl2N.Co/c2*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;2*6-4-1-5(7)3-8-2-4;/h2*7-8H,1-6H3;2*1-3H;
InChIKeyIYDHEJIKIOBXAR-UHFFFAOYSA-N
XLogP10.94
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.54
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine);ZINC
CID 139047280
Cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione)
CID 139064619
Bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one
CID 159004660
(2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one
CID 46841453
6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 153399625
6-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 153399677

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)?
The IUPAC name of cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine) (CID 139064620) is cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine).
What is the SMILES notation for cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)?
The canonical SMILES for cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine) is CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.Clc1cncc(Cl)c1.Clc1cncc(Cl)c1.[Co].
What is the InChIKey of cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)?
The InChIKey is IYDHEJIKIOBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O2.2C5H3Cl2N.Co/c2*1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;2*6-4-1-5(7)3-8-2-4;/h2*7-8H,1-6H3;2*1-3H;.
What are the key properties of cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)?
cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine) has a molecular weight of 795.54 g/mol, XLogP of 10.94, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine) is sourced from PubChem (CID 139064620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).