copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene)

C60H56CuN2O8P4S4 — CID 25268208

About copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene)

copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene) (PubChem CID 25268208) has the molecular formula C60H56CuN2O8P4S4 and a molecular weight of 1248.82 g/mol. Its IUPAC name is copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene).

Molecular Properties

• Compound Name: copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene)
• PubChem CID: 25268208
• Molecular Formula: C60H56CuN2O8P4S4
• Molecular Weight: 1248.82 g/mol
• Exact Mass: 1247.12
• IUPAC Name: copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene)
• SMILES: CC1(C)c2ccc(cc2)OP(=S)(N=P2([S-])Oc3ccc(cc3)C(C)(C)c3ccc(cc3)O2)Oc2ccc1cc2.CC1(C)c2ccc(cc2)OP(=S)(N=P2([S-])Oc3ccc(cc3)C(C)(C)c3ccc(cc3)O2)Oc2ccc1cc2.[Cu+2]
• InChI: InChI=1S/2C30H28NO4P2S2.Cu/c2*1-29(2)21-5-13-25(14-6-21)32-36(38,33-26-15-7-22(29)8-16-26)31-37(39)34-27-17-9-23(10-18-27)30(3,4)24-11-19-28(35-37)20-12-24;/h2*5-20H,1-4H3;/q2*-1;+2
• InChIKey: JELXRJFPYYWJOM-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 98.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.82
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene)?

The IUPAC name of copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene) (CID 25268208) is copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene).

What is the SMILES notation for copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene)?

The canonical SMILES for copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene) is CC1(C)c2ccc(cc2)OP(=S)(N=P2([S-])Oc3ccc(cc3)C(C)(C)c3ccc(cc3)O2)Oc2ccc1cc2.CC1(C)c2ccc(cc2)OP(=S)(N=P2([S-])Oc3ccc(cc3)C(C)(C)c3ccc(cc3)O2)Oc2ccc1cc2.[Cu+2].

What is the InChIKey of copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene)?

The InChIKey is JELXRJFPYYWJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H28NO4P2S2.Cu/c2*1-29(2)21-5-13-25(14-6-21)32-36(38,33-26-15-7-22(29)8-16-26)31-37(39)34-27-17-9-23(10-18-27)30(3,4)24-11-19-28(35-37)20-12-24;/h2*5-20H,1-4H3;/q2*-1;+2.

What are the key properties of copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene)?

copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene) has a molecular weight of 1248.82 g/mol, XLogP of 18.59, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for copper bis(8-[(2,2-dimethyl-8-sulfanylidene-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaen-8-yl)imino]-2,2-dimethyl-8-sulfido-7,9-dioxa-8λ5-phosphatricyclo[8.2.2.23,6]hexadeca-1(12),3(16),4,6(15),10,13-hexaene) is sourced from PubChem (CID 25268208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).