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;methoxymethanediol;nickel;nickel(3+)

C40H70N6Ni2O3S2+ — CID 6418855

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;methoxymethanediol;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.COC(O)O.[Ni+3].[Ni]
InChIInChI=1S/C38H66N6S2.C2H6O3.2Ni/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;1-5-2(3)4;;/h21-24,45-46H,13-20,25-28H2,1-12H3;2-4H,1H3;;/q;;;+3/p-2
InChIKeyFPGXCACAIBNNEU-UHFFFAOYSA-L
MW864.56 g/mol
LogP4.29
Rot. Bonds1

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;methoxymethanediol;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;methoxymethanediol;nickel;nickel(3+) (PubChem CID 6418855) has the molecular formula C40H70N6Ni2O3S2+ and a molecular weight of 864.56 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;methoxymethanediol;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;methoxymethanediol;nickel;nickel(3+)
PubChem CID6418855
Molecular FormulaC40H70N6Ni2O3S2+
Molecular Weight864.56 g/mol
Exact Mass862.37
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;methoxymethanediol;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.COC(O)O.[Ni+3].[Ni]
InChIInChI=1S/C38H66N6S2.C2H6O3.2Ni/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;1-5-2(3)4;;/h21-24,45-46H,13-20,25-28H2,1-12H3;2-4H,1H3;;/q;;;+3/p-2
InChIKeyFPGXCACAIBNNEU-UHFFFAOYSA-L
XLogP4.29
TPSA69.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
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;methoxymethanediol;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;methoxymethanediol;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;methoxymethanediol;nickel;nickel(3+) (CID 6418855) 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;methoxymethanediol;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;methoxymethanediol;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;methoxymethanediol;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.COC(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;methoxymethanediol;nickel;nickel(3+)?
The InChIKey is FPGXCACAIBNNEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H66N6S2.C2H6O3.2Ni/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;1-5-2(3)4;;/h21-24,45-46H,13-20,25-28H2,1-12H3;2-4H,1H3;;/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;methoxymethanediol;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;methoxymethanediol;nickel;nickel(3+) has a molecular weight of 864.56 g/mol, XLogP of 4.29, 1 rotatable bonds, 2 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;methoxymethanediol;nickel;nickel(3+) is sourced from PubChem (CID 6418855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).