cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide

C40H67Co2I6N6O2S2 — CID 139132881

IUPACcobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide
SMILESCC(=O)[O-].CN1CCN(C)Cc2cc(C(C)(C)C)cc(c2[S-])CN(C)CCN(C)CCN(C)Cc2cc(C(C)(C)C)cc(c2[S-])CN(C)CC1.I[I-]I.I[I-]I.[Co+2].[Co+3]
InChIInChI=1S/C38H66N6S2.C2H4O2.2Co.2I3/c1-37(2,3)33-21-29-25-41(9)17-13-39(7)15-19-43(11)27-31-23-34(38(4,5)6)24-32(36(31)46)28-44(12)20-16-40(8)14-18-42(10)26-30(22-33)35(29)45;1-2(3)4;;;2*1-3-2/h21-24,45-46H,13-20,25-28H2,1-12H3;1H3,(H,3,4);;;;/q;;+2;+3;2*-1/p-3
InChIKeyXDXHAUAKODYLAF-UHFFFAOYSA-K
MW1607.44 g/mol
LogP1.70
Rot. Bonds

About cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide

cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide (PubChem CID 139132881) has the molecular formula C40H67Co2I6N6O2S2 and a molecular weight of 1607.44 g/mol. Its IUPAC name is cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide.

Molecular Properties

Compound Namecobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide
PubChem CID139132881
Molecular FormulaC40H67Co2I6N6O2S2
Molecular Weight1607.44 g/mol
Exact Mass1606.77
IUPAC Namecobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide
SMILESCC(=O)[O-].CN1CCN(C)Cc2cc(C(C)(C)C)cc(c2[S-])CN(C)CCN(C)CCN(C)Cc2cc(C(C)(C)C)cc(c2[S-])CN(C)CC1.I[I-]I.I[I-]I.[Co+2].[Co+3]
InChIInChI=1S/C38H66N6S2.C2H4O2.2Co.2I3/c1-37(2,3)33-21-29-25-41(9)17-13-39(7)15-19-43(11)27-31-23-34(38(4,5)6)24-32(36(31)46)28-44(12)20-16-40(8)14-18-42(10)26-30(22-33)35(29)45;1-2(3)4;;;2*1-3-2/h21-24,45-46H,13-20,25-28H2,1-12H3;1H3,(H,3,4);;;;/q;;+2;+3;2*-1/p-3
InChIKeyXDXHAUAKODYLAF-UHFFFAOYSA-K
XLogP1.70
TPSA59.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001607.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide?
The IUPAC name of cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide (CID 139132881) is cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide.
What is the SMILES notation for cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide?
The canonical SMILES for cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide is CC(=O)[O-].CN1CCN(C)Cc2cc(C(C)(C)C)cc(c2[S-])CN(C)CCN(C)CCN(C)Cc2cc(C(C)(C)C)cc(c2[S-])CN(C)CC1.I[I-]I.I[I-]I.[Co+2].[Co+3].
What is the InChIKey of cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide?
The InChIKey is XDXHAUAKODYLAF-UHFFFAOYSA-K. The full InChI is InChI=1S/C38H66N6S2.C2H4O2.2Co.2I3/c1-37(2,3)33-21-29-25-41(9)17-13-39(7)15-19-43(11)27-31-23-34(38(4,5)6)24-32(36(31)46)28-44(12)20-16-40(8)14-18-42(10)26-30(22-33)35(29)45;1-2(3)4;;;2*1-3-2/h21-24,45-46H,13-20,25-28H2,1-12H3;1H3,(H,3,4);;;;/q;;+2;+3;2*-1/p-3.
What are the key properties of cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide?
cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide has a molecular weight of 1607.44 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);cobalt(3+);13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;acetate;ditriiodide is sourced from PubChem (CID 139132881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).