13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate

C33H56Cl2N6Ni2O5S2 — CID 139185079

IUPAC13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate
SMILESCC(C)(C)c1cc2c([S-])c(c1)CNCCNCCNCc1cc(C(C)(C)C)cc(c1[S-])CNCCNCCNC2.CO.[Cl-].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H54N6S2.CH4O.ClHO4.ClH.2Ni/c1-31(2,3)27-15-23-19-35-11-7-33-9-13-37-21-25-17-28(32(4,5)6)18-26(30(25)40)22-38-14-10-34-8-12-36-20-24(16-27)29(23)39;1-2;2-1(3,4)5;;;/h15-18,33-40H,7-14,19-22H2,1-6H3;2H,1H3;(H,2,3,4,5);1H;;/q;;;;2*+2/p-4
InChIKeyPZVASUMQPKBKBS-UHFFFAOYSA-J
MW869.27 g/mol
LogP-4.80
Rot. Bonds

About 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate

13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate (PubChem CID 139185079) has the molecular formula C33H56Cl2N6Ni2O5S2 and a molecular weight of 869.27 g/mol. Its IUPAC name is 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate.

Molecular Properties

Compound Name13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate
PubChem CID139185079
Molecular FormulaC33H56Cl2N6Ni2O5S2
Molecular Weight869.27 g/mol
Exact Mass866.18
IUPAC Name13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate
SMILESCC(C)(C)c1cc2c([S-])c(c1)CNCCNCCNCc1cc(C(C)(C)C)cc(c1[S-])CNCCNCCNC2.CO.[Cl-].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H54N6S2.CH4O.ClHO4.ClH.2Ni/c1-31(2,3)27-15-23-19-35-11-7-33-9-13-37-21-25-17-28(32(4,5)6)18-26(30(25)40)22-38-14-10-34-8-12-36-20-24(16-27)29(23)39;1-2;2-1(3,4)5;;;/h15-18,33-40H,7-14,19-22H2,1-6H3;2H,1H3;(H,2,3,4,5);1H;;/q;;;;2*+2/p-4
InChIKeyPZVASUMQPKBKBS-UHFFFAOYSA-J
XLogP-4.80
TPSA184.65 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.27
LogP ≤ 5-4.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate?
The IUPAC name of 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate (CID 139185079) is 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate.
What is the SMILES notation for 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate?
The canonical SMILES for 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate is CC(C)(C)c1cc2c([S-])c(c1)CNCCNCCNCc1cc(C(C)(C)C)cc(c1[S-])CNCCNCCNC2.CO.[Cl-].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate?
The InChIKey is PZVASUMQPKBKBS-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H54N6S2.CH4O.ClHO4.ClH.2Ni/c1-31(2,3)27-15-23-19-35-11-7-33-9-13-37-21-25-17-28(32(4,5)6)18-26(30(25)40)22-38-14-10-34-8-12-36-20-24(16-27)29(23)39;1-2;2-1(3,4)5;;;/h15-18,33-40H,7-14,19-22H2,1-6H3;2H,1H3;(H,2,3,4,5);1H;;/q;;;;2*+2/p-4.
What are the key properties of 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate?
13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate has a molecular weight of 869.27 g/mol, XLogP of -4.80, 0 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 13,27-ditert-butyl-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;methanol;bis(nickel(2+));chloride;perchlorate is sourced from PubChem (CID 139185079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).