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;ethoxymethanediol;nickel;nickel(3+)

C41H72N6Ni2O3S2+ — CID 5231667

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;ethoxymethanediol;nickel;nickel(3+)
SMILESCCOC(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.[Ni+3].[Ni]
InChIInChI=1S/C38H66N6S2.C3H8O3.2Ni/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;1-2-6-3(4)5;;/h21-24,45-46H,13-20,25-28H2,1-12H3;3-5H,2H2,1H3;;/q;;;+3/p-2
InChIKeyBIXPKTPXDFRNMI-UHFFFAOYSA-L
MW878.59 g/mol
LogP4.68
Rot. Bonds2

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;ethoxymethanediol;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;ethoxymethanediol;nickel;nickel(3+) (PubChem CID 5231667) has the molecular formula C41H72N6Ni2O3S2+ and a molecular weight of 878.59 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;ethoxymethanediol;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;ethoxymethanediol;nickel;nickel(3+)
PubChem CID5231667
Molecular FormulaC41H72N6Ni2O3S2+
Molecular Weight878.59 g/mol
Exact Mass876.38
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;ethoxymethanediol;nickel;nickel(3+)
SMILESCCOC(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.[Ni+3].[Ni]
InChIInChI=1S/C38H66N6S2.C3H8O3.2Ni/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;1-2-6-3(4)5;;/h21-24,45-46H,13-20,25-28H2,1-12H3;3-5H,2H2,1H3;;/q;;;+3/p-2
InChIKeyBIXPKTPXDFRNMI-UHFFFAOYSA-L
XLogP4.68
TPSA69.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.59
LogP ≤ 54.68
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;ethoxymethanediol;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;ethoxymethanediol;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;ethoxymethanediol;nickel;nickel(3+) (CID 5231667) 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;ethoxymethanediol;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;ethoxymethanediol;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;ethoxymethanediol;nickel;nickel(3+) is CCOC(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.[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;ethoxymethanediol;nickel;nickel(3+)?
The InChIKey is BIXPKTPXDFRNMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H66N6S2.C3H8O3.2Ni/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;1-2-6-3(4)5;;/h21-24,45-46H,13-20,25-28H2,1-12H3;3-5H,2H2,1H3;;/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;ethoxymethanediol;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;ethoxymethanediol;nickel;nickel(3+) has a molecular weight of 878.59 g/mol, XLogP of 4.68, 2 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;ethoxymethanediol;nickel;nickel(3+) is sourced from PubChem (CID 5231667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).