CID 160976320

C41H66BBrClN8O7S4 — CID 160976320

IUPAC—
SMILESCC#N.CC(C)(C)OC(=O)N1CCC(C(N)=S)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.CC(C)(C)OC(=O)N1CCC(c2nccs2)CC1.O=CCCl.[B]=NS
InChIInChI=1S/C13H19BrN2O2S.C13H20N2O2S.C11H20N2O2S.C2H3ClO.C2H3N.BHNS/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11;1-13(2,3)17-12(16)15-7-4-10(5-8-15)11-14-6-9-18-11;1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16;3-1-2-4;2*1-2-3/h8-9H,4-7H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3,(H2,12,16);2H,1H2;1H3;3H
InChIKeyFNMDFLCSFPTNTK-UHFFFAOYSA-N
MW1037.46 g/mol
LogP10.33
Rot. Bonds4

About CID 160976320

CID 160976320 (PubChem CID 160976320) has the molecular formula C41H66BBrClN8O7S4 and a molecular weight of 1037.46 g/mol.

Molecular Properties

Compound NameCID 160976320
PubChem CID160976320
Molecular FormulaC41H66BBrClN8O7S4
Molecular Weight1037.46 g/mol
Exact Mass1035.29
IUPAC Name—
SMILESCC#N.CC(C)(C)OC(=O)N1CCC(C(N)=S)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.CC(C)(C)OC(=O)N1CCC(c2nccs2)CC1.O=CCCl.[B]=NS
InChIInChI=1S/C13H19BrN2O2S.C13H20N2O2S.C11H20N2O2S.C2H3ClO.C2H3N.BHNS/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11;1-13(2,3)17-12(16)15-7-4-10(5-8-15)11-14-6-9-18-11;1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16;3-1-2-4;2*1-2-3/h8-9H,4-7H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3,(H2,12,16);2H,1H2;1H3;3H
InChIKeyFNMDFLCSFPTNTK-UHFFFAOYSA-N
XLogP10.33
TPSA193.64 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.46
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160976320?
The IUPAC name of CID 160976320 (CID 160976320) is not available.
What is the SMILES notation for CID 160976320?
The canonical SMILES for CID 160976320 is CC#N.CC(C)(C)OC(=O)N1CCC(C(N)=S)CC1.CC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.CC(C)(C)OC(=O)N1CCC(c2nccs2)CC1.O=CCCl.[B]=NS.
What is the InChIKey of CID 160976320?
The InChIKey is FNMDFLCSFPTNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S.C13H20N2O2S.C11H20N2O2S.C2H3ClO.C2H3N.BHNS/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11;1-13(2,3)17-12(16)15-7-4-10(5-8-15)11-14-6-9-18-11;1-11(2,3)15-10(14)13-6-4-8(5-7-13)9(12)16;3-1-2-4;2*1-2-3/h8-9H,4-7H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3,(H2,12,16);2H,1H2;1H3;3H.
What are the key properties of CID 160976320?
CID 160976320 has a molecular weight of 1037.46 g/mol, XLogP of 10.33, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160976320 is sourced from PubChem (CID 160976320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).