benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline

C20H17CuN2S — CID 3083160

IUPACbenzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].[S-]c1ccccc1
InChIInChI=1S/C14H12N2.C6H6S.Cu/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;7-6-4-2-1-3-5-6;/h3-8H,1-2H3;1-5,7H;/q;;+1/p-1
InChIKeyJYJJHLVBPPUMLN-UHFFFAOYSA-M
MW380.98 g/mol
LogP4.99
Rot. Bonds

About benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline

benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline (PubChem CID 3083160) has the molecular formula C20H17CuN2S and a molecular weight of 380.98 g/mol. Its IUPAC name is benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Namebenzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline
PubChem CID3083160
Molecular FormulaC20H17CuN2S
Molecular Weight380.98 g/mol
Exact Mass380.04
IUPAC Namebenzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].[S-]c1ccccc1
InChIInChI=1S/C14H12N2.C6H6S.Cu/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;7-6-4-2-1-3-5-6;/h3-8H,1-2H3;1-5,7H;/q;;+1/p-1
InChIKeyJYJJHLVBPPUMLN-UHFFFAOYSA-M
XLogP4.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.98
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline?
The IUPAC name of benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline (CID 3083160) is benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline.
What is the SMILES notation for benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline?
The canonical SMILES for benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline is Cc1ccc2ccc3ccc(C)nc3c2n1.[Cu+].[S-]c1ccccc1.
What is the InChIKey of benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline?
The InChIKey is JYJJHLVBPPUMLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2.C6H6S.Cu/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;7-6-4-2-1-3-5-6;/h3-8H,1-2H3;1-5,7H;/q;;+1/p-1.
What are the key properties of benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline?
benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline has a molecular weight of 380.98 g/mol, XLogP of 4.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiolate;copper(1+);2,9-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 3083160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).