cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate

C28H24CoN12O10P — CID 139194727

IUPACcobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate
SMILESO.O.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=P([O-])([O-])[O-].[Co+3]
InChIInChI=1S/2C14H10N6O2.Co.H3O4P.2H2O/c2*21-11-17-13-7-3-1-5-15-9(7)10-8(4-2-6-16-10)14(13,19-11)20-12(22)18-13;;1-5(2,3)4;;/h2*1-6H,(H2,17,19,21)(H2,18,20,22);;(H3,1,2,3,4);2*1H2/q;;+3;;;/p-3
InChIKeyUTOVEWJIUMXGNX-UHFFFAOYSA-K
MW778.48 g/mol
LogP-4.30
Rot. Bonds

About cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate

cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate (PubChem CID 139194727) has the molecular formula C28H24CoN12O10P and a molecular weight of 778.48 g/mol. Its IUPAC name is cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate.

Molecular Properties

Compound Namecobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate
PubChem CID139194727
Molecular FormulaC28H24CoN12O10P
Molecular Weight778.48 g/mol
Exact Mass778.08
IUPAC Namecobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate
SMILESO.O.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=P([O-])([O-])[O-].[Co+3]
InChIInChI=1S/2C14H10N6O2.Co.H3O4P.2H2O/c2*21-11-17-13-7-3-1-5-15-9(7)10-8(4-2-6-16-10)14(13,19-11)20-12(22)18-13;;1-5(2,3)4;;/h2*1-6H,(H2,17,19,21)(H2,18,20,22);;(H3,1,2,3,4);2*1H2/q;;+3;;;/p-3
InChIKeyUTOVEWJIUMXGNX-UHFFFAOYSA-K
XLogP-4.30
TPSA365.33 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.48
LogP ≤ 5-4.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate with MolForge

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Related Compounds

hexakis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);bis(nickel(2+));tetrachloride;tetracosahydrate
CID 139204325
cobalt(2+);6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione;methanamine
CID 59027192
(3aR,11bS)-3a,11b-dihydroxy-1,3-dihydroimidazo[4,5-f][1,10]phenanthrolin-2-one
CID 139074955
spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,1'-cyclopropane]
CID 100944087
8-benzyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-amine
CID 10754733
CID 138579856
CID 138579856
4,7-phenanthroline-5,6-dione
CID 6764
(5S,6S)-5,6-bis(4-phenylphenyl)-1,10-phenanthroline-5,6-diol
CID 102167961
6-azahexacyclo[15.2.1.114,17.01,14.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaene-16,18-dione
CID 126542593
spiro[indeno[1,2-b]pyridine-5,3'-pyrrolidine]-2',5'-dione
CID 14075046
8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58979966
ethane;N,5,5-trimethyl-6H-pyrrolo[3,4-b]pyridin-7-imine
CID 136624467

Frequently Asked Questions

What is the IUPAC name of cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate?
The IUPAC name of cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate (CID 139194727) is cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate.
What is the SMILES notation for cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate?
The canonical SMILES for cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate is O.O.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=C1NC23NC(=O)NC2(N1)c1cccnc1-c1ncccc13.O=P([O-])([O-])[O-].[Co+3].
What is the InChIKey of cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate?
The InChIKey is UTOVEWJIUMXGNX-UHFFFAOYSA-K. The full InChI is InChI=1S/2C14H10N6O2.Co.H3O4P.2H2O/c2*21-11-17-13-7-3-1-5-15-9(7)10-8(4-2-6-16-10)14(13,19-11)20-12(22)18-13;;1-5(2,3)4;;/h2*1-6H,(H2,17,19,21)(H2,18,20,22);;(H3,1,2,3,4);2*1H2/q;;+3;;;/p-3.
What are the key properties of cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate?
cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate has a molecular weight of 778.48 g/mol, XLogP of -4.30, 0 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);bis(6,9,15,17,18,20-hexazapentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8(13),9,11-hexaene-16,19-dione);phosphate;dihydrate is sourced from PubChem (CID 139194727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).