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;nickel;nickel(3+);nitrous acid

C38H65N7Ni2O2S2+ — CID 6418969

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;nickel;nickel(3+);nitrous acid
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.O=NO.[Ni+3].[Ni]
InChIInChI=1S/C38H66N6S2.HNO2.2Ni/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;;/h21-24,45-46H,13-20,25-28H2,1-12H3;(H,2,3);;/q;;;+3/p-2
InChIKeyPQFNEWOQPDVIKX-UHFFFAOYSA-L
MW833.50 g/mol
LogP5.53
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;nickel;nickel(3+);nitrous acid

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;nickel;nickel(3+);nitrous acid (PubChem CID 6418969) has the molecular formula C38H65N7Ni2O2S2+ and a molecular weight of 833.50 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;nickel;nickel(3+);nitrous acid.

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;nickel;nickel(3+);nitrous acid
PubChem CID6418969
Molecular FormulaC38H65N7Ni2O2S2+
Molecular Weight833.50 g/mol
Exact Mass831.33
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;nickel;nickel(3+);nitrous acid
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.O=NO.[Ni+3].[Ni]
InChIInChI=1S/C38H66N6S2.HNO2.2Ni/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;;/h21-24,45-46H,13-20,25-28H2,1-12H3;(H,2,3);;/q;;;+3/p-2
InChIKeyPQFNEWOQPDVIKX-UHFFFAOYSA-L
XLogP5.53
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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;nickel;nickel(3+);nitrous acid 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;nickel;nickel(3+);nitrous acid?
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;nickel;nickel(3+);nitrous acid (CID 6418969) 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;nickel;nickel(3+);nitrous acid.
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;nickel;nickel(3+);nitrous acid?
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;nickel;nickel(3+);nitrous acid 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.O=NO.[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;nickel;nickel(3+);nitrous acid?
The InChIKey is PQFNEWOQPDVIKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H66N6S2.HNO2.2Ni/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;;/h21-24,45-46H,13-20,25-28H2,1-12H3;(H,2,3);;/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;nickel;nickel(3+);nitrous acid?
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;nickel;nickel(3+);nitrous acid has a molecular weight of 833.50 g/mol, XLogP of 5.53, 0 rotatable bonds, 1 hydrogen bond donors, and 10 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;nickel;nickel(3+);nitrous acid is sourced from PubChem (CID 6418969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).