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

C38H46Br4CoN2O4 — CID 139064619

IUPACcobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione)
SMILESBrc1cncc(Br)c1.Brc1cncc(Br)c1.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.[Co]
InChIInChI=1S/2C14H20O2.2C5H3Br2N.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;
InChIKeyPSLWMOOTZQZLBK-UHFFFAOYSA-N
MW973.34 g/mol
LogP11.38
Rot. Bonds

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

cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione) (PubChem CID 139064619) has the molecular formula C38H46Br4CoN2O4 and a molecular weight of 973.34 g/mol. Its IUPAC name is cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione).

Molecular Properties

Compound Namecobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione)
PubChem CID139064619
Molecular FormulaC38H46Br4CoN2O4
Molecular Weight973.34 g/mol
Exact Mass968.95
IUPAC Namecobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione)
SMILESBrc1cncc(Br)c1.Brc1cncc(Br)c1.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.[Co]
InChIInChI=1S/2C14H20O2.2C5H3Br2N.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;
InChIKeyPSLWMOOTZQZLBK-UHFFFAOYSA-N
XLogP11.38
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.34
LogP ≤ 511.38
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-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)
CID 139064620
bis(3-bromopyridine);cobalt(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 139204235
(1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione
CID 156701129

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione)?
The IUPAC name of cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione) (CID 139064619) is cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione).
What is the SMILES notation for cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione)?
The canonical SMILES for cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione) is Brc1cncc(Br)c1.Brc1cncc(Br)c1.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.[Co].
What is the InChIKey of cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione)?
The InChIKey is PSLWMOOTZQZLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O2.2C5H3Br2N.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-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione)?
cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione) has a molecular weight of 973.34 g/mol, XLogP of 11.38, 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-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione) is sourced from PubChem (CID 139064619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).