dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate

C58H70Cu2N10S4 — CID 139149068

IUPACdicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C27H35N3.4CNS.2Cu/c2*1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6;4*2-1-3;;/h2*10-17H,1-9H3;;;;;;/q;;4*-1;2*+2
InChIKeyPIABGKSYEKCXJZ-UHFFFAOYSA-N
MW1162.63 g/mol
LogP16.83
Rot. Bonds4

About dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate

dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate (PubChem CID 139149068) has the molecular formula C58H70Cu2N10S4 and a molecular weight of 1162.63 g/mol. Its IUPAC name is dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate.

Molecular Properties

Compound Namedicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate
PubChem CID139149068
Molecular FormulaC58H70Cu2N10S4
Molecular Weight1162.63 g/mol
Exact Mass1160.33
IUPAC Namedicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate
SMILESCC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C27H35N3.4CNS.2Cu/c2*1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6;4*2-1-3;;/h2*10-17H,1-9H3;;;;;;/q;;4*-1;2*+2
InChIKeyPIABGKSYEKCXJZ-UHFFFAOYSA-N
XLogP16.83
TPSA166.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.63
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate with MolForge

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

Launch Full Analysis

Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
Ru(II)(bpy)2(Mebpy-cyclam-2H+)
CID 16683895
4-Methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5494444
[Ir(dF[CF3]ppy)2(dtbbpy)]PF6
CID 60160592
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
Gross107 (Sudhakar)
CID 139174614
Tetrakis(bis(pyridin-2-ylmethyl)azanide);bis(iron(2+))
CID 139115232

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate?
The IUPAC name of dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate (CID 139149068) is dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate.
What is the SMILES notation for dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate?
The canonical SMILES for dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate?
The InChIKey is PIABGKSYEKCXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H35N3.4CNS.2Cu/c2*1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6;4*2-1-3;;/h2*10-17H,1-9H3;;;;;;/q;;4*-1;2*+2.
What are the key properties of dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate?
dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate has a molecular weight of 1162.63 g/mol, XLogP of 16.83, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(4-tert-butyl-2,6-bis(4-tert-butyl-2-pyridinyl)pyridine);tetraisothiocyanate is sourced from PubChem (CID 139149068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).