tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+)

C32H48N6S8Sn — CID 174667242

IUPACtetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+)
SMILESCCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Sn+4].c1cnc2c(c1)ccc1ncccc12
InChIInChI=1S/C12H8N2.4C5H11NS2.Sn/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;4*1-3-6(4-2)5(7)8;/h1-8H;4*3-4H2,1-2H3,(H,7,8);/q;;;;;+4/p-4
InChIKeySOXLKTIGOPRKCB-UHFFFAOYSA-J
MW892.02 g/mol
LogP7.04
Rot. Bonds8

About tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+)

tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+) (PubChem CID 174667242) has the molecular formula C32H48N6S8Sn and a molecular weight of 892.02 g/mol. Its IUPAC name is tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+).

Molecular Properties

Compound Nametetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+)
PubChem CID174667242
Molecular FormulaC32H48N6S8Sn
Molecular Weight892.02 g/mol
Exact Mass892.07
IUPAC Nametetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+)
SMILESCCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Sn+4].c1cnc2c(c1)ccc1ncccc12
InChIInChI=1S/C12H8N2.4C5H11NS2.Sn/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;4*1-3-6(4-2)5(7)8;/h1-8H;4*3-4H2,1-2H3,(H,7,8);/q;;;;;+4/p-4
InChIKeySOXLKTIGOPRKCB-UHFFFAOYSA-J
XLogP7.04
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.02
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+)?
The IUPAC name of tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+) (CID 174667242) is tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+).
What is the SMILES notation for tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+)?
The canonical SMILES for tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+) is CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Sn+4].c1cnc2c(c1)ccc1ncccc12.
What is the InChIKey of tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+)?
The InChIKey is SOXLKTIGOPRKCB-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H8N2.4C5H11NS2.Sn/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1;4*1-3-6(4-2)5(7)8;/h1-8H;4*3-4H2,1-2H3,(H,7,8);/q;;;;;+4/p-4.
What are the key properties of tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+)?
tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+) has a molecular weight of 892.02 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-diethylcarbamodithioate);1,7-phenanthroline;tin(4+) is sourced from PubChem (CID 174667242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).