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;methanetriol;nickel;nickel(3+)

C39H68N6Ni2O3S2+ — CID 6418856

IUPAC13,27-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;methanetriol;nickel;nickel(3+)
SMILESCN1CCN(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.OC(O)O.[Ni+3].[Ni]
InChIInChI=1S/C38H66N6S2.CH4O3.2Ni/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;2-1(3)4;;/h21-24,45-46H,13-20,25-28H2,1-12H3;1-4H;;/q;;;+3/p-2
InChIKeyJJNCXFBITFJBMH-UHFFFAOYSA-L
MW850.53 g/mol
LogP3.64
Rot. Bonds

About 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;methanetriol;nickel;nickel(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;methanetriol;nickel;nickel(3+) (PubChem CID 6418856) has the molecular formula C39H68N6Ni2O3S2+ and a molecular weight of 850.53 g/mol. Its IUPAC name is 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;methanetriol;nickel;nickel(3+).

Molecular Properties

Compound Name13,27-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;methanetriol;nickel;nickel(3+)
PubChem CID6418856
Molecular FormulaC39H68N6Ni2O3S2+
Molecular Weight850.53 g/mol
Exact Mass848.35
IUPAC Name13,27-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;methanetriol;nickel;nickel(3+)
SMILESCN1CCN(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.OC(O)O.[Ni+3].[Ni]
InChIInChI=1S/C38H66N6S2.CH4O3.2Ni/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;2-1(3)4;;/h21-24,45-46H,13-20,25-28H2,1-12H3;1-4H;;/q;;;+3/p-2
InChIKeyJJNCXFBITFJBMH-UHFFFAOYSA-L
XLogP3.64
TPSA80.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.53
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 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;methanetriol;nickel;nickel(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;methanetriol;nickel;nickel(3+)?
The IUPAC name of 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;methanetriol;nickel;nickel(3+) (CID 6418856) is 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;methanetriol;nickel;nickel(3+).
What is the SMILES notation for 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;methanetriol;nickel;nickel(3+)?
The canonical SMILES for 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;methanetriol;nickel;nickel(3+) is 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.OC(O)O.[Ni+3].[Ni].
What is the InChIKey of 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;methanetriol;nickel;nickel(3+)?
The InChIKey is JJNCXFBITFJBMH-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H66N6S2.CH4O3.2Ni/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;2-1(3)4;;/h21-24,45-46H,13-20,25-28H2,1-12H3;1-4H;;/q;;;+3/p-2.
What are the key properties of 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;methanetriol;nickel;nickel(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;methanetriol;nickel;nickel(3+) has a molecular weight of 850.53 g/mol, XLogP of 3.64, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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;methanetriol;nickel;nickel(3+) is sourced from PubChem (CID 6418856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).