CID 158047542

C54H97BrN2O4S2Sn2 — CID 158047542

IUPAC—
SMILESC.CCCCCCCCN1C(=O)c2cc(Br)sc2C1=O.CCCCCCCCN1C(=O)c2cc(C)sc2C1=O.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC
InChIInChI=1S/C15H21NO2S.C14H18BrNO2S.6C4H9.CH4.2Sn/c1-3-4-5-6-7-8-9-16-14(17)12-10-11(2)19-13(12)15(16)18;1-2-3-4-5-6-7-8-16-13(17)10-9-11(15)19-12(10)14(16)18;6*1-3-4-2;;;/h10H,3-9H2,1-2H3;9H,2-8H2,1H3;6*1,3-4H2,2H3;1H4;;
InChIKeyFJCATSFXHPDLHG-UHFFFAOYSA-N
MW1219.84 g/mol
LogP18.88
Rot. Bonds32

About CID 158047542

CID 158047542 (PubChem CID 158047542) has the molecular formula C54H97BrN2O4S2Sn2 and a molecular weight of 1219.84 g/mol.

Molecular Properties

Compound NameCID 158047542
PubChem CID158047542
Molecular FormulaC54H97BrN2O4S2Sn2
Molecular Weight1219.84 g/mol
Exact Mass1220.41
IUPAC Name—
SMILESC.CCCCCCCCN1C(=O)c2cc(Br)sc2C1=O.CCCCCCCCN1C(=O)c2cc(C)sc2C1=O.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC
InChIInChI=1S/C15H21NO2S.C14H18BrNO2S.6C4H9.CH4.2Sn/c1-3-4-5-6-7-8-9-16-14(17)12-10-11(2)19-13(12)15(16)18;1-2-3-4-5-6-7-8-16-13(17)10-9-11(15)19-12(10)14(16)18;6*1-3-4-2;;;/h10H,3-9H2,1-2H3;9H,2-8H2,1H3;6*1,3-4H2,2H3;1H4;;
InChIKeyFJCATSFXHPDLHG-UHFFFAOYSA-N
XLogP18.88
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.84
LogP ≤ 518.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)
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Frequently Asked Questions

What is the IUPAC name of CID 158047542?
The IUPAC name of CID 158047542 (CID 158047542) is not available.
What is the SMILES notation for CID 158047542?
The canonical SMILES for CID 158047542 is C.CCCCCCCCN1C(=O)c2cc(Br)sc2C1=O.CCCCCCCCN1C(=O)c2cc(C)sc2C1=O.CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.
What is the InChIKey of CID 158047542?
The InChIKey is FJCATSFXHPDLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S.C14H18BrNO2S.6C4H9.CH4.2Sn/c1-3-4-5-6-7-8-9-16-14(17)12-10-11(2)19-13(12)15(16)18;1-2-3-4-5-6-7-8-16-13(17)10-9-11(15)19-12(10)14(16)18;6*1-3-4-2;;;/h10H,3-9H2,1-2H3;9H,2-8H2,1H3;6*1,3-4H2,2H3;1H4;;.
What are the key properties of CID 158047542?
CID 158047542 has a molecular weight of 1219.84 g/mol, XLogP of 18.88, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158047542 is sourced from PubChem (CID 158047542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).