CID 158253810

C54H64BBrN8O6PdS2 — CID 158253810

IUPAC—
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(C(C)(C)C)CC4)cc23)cn1.O.O.[B]C1=CCC(C(C)(C)C)CC1.[Pd]
InChIInChI=1S/C27H30N4O2S.C17H13BrN4O2S.C10H17B.2H2O.Pd/c1-27(2,3)22-12-10-19(11-13-22)20-14-24-25(21-16-29-30(4)17-21)18-31(26(24)28-15-20)34(32,33)23-8-6-5-7-9-23;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;1-10(2,3)8-4-6-9(11)7-5-8;;;/h5-10,14-18,22H,11-13H2,1-4H3;2-11H,1H3;6,8H,4-5,7H2,1-3H3;2*1H2;
InChIKeyJXHAGQSOAYWFJF-UHFFFAOYSA-N
MW1182.43 g/mol
LogP10.57
Rot. Bonds7

About CID 158253810

CID 158253810 (PubChem CID 158253810) has the molecular formula C54H64BBrN8O6PdS2 and a molecular weight of 1182.43 g/mol.

Molecular Properties

Compound NameCID 158253810
PubChem CID158253810
Molecular FormulaC54H64BBrN8O6PdS2
Molecular Weight1182.43 g/mol
Exact Mass1180.27
IUPAC Name—
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(C(C)(C)C)CC4)cc23)cn1.O.O.[B]C1=CCC(C(C)(C)C)CC1.[Pd]
InChIInChI=1S/C27H30N4O2S.C17H13BrN4O2S.C10H17B.2H2O.Pd/c1-27(2,3)22-12-10-19(11-13-22)20-14-24-25(21-16-29-30(4)17-21)18-31(26(24)28-15-20)34(32,33)23-8-6-5-7-9-23;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;1-10(2,3)8-4-6-9(11)7-5-8;;;/h5-10,14-18,22H,11-13H2,1-4H3;2-11H,1H3;6,8H,4-5,7H2,1-3H3;2*1H2;
InChIKeyJXHAGQSOAYWFJF-UHFFFAOYSA-N
XLogP10.57
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.43
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158253810?
The IUPAC name of CID 158253810 (CID 158253810) is not available.
What is the SMILES notation for CID 158253810?
The canonical SMILES for CID 158253810 is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC(C(C)(C)C)CC4)cc23)cn1.O.O.[B]C1=CCC(C(C)(C)C)CC1.[Pd].
What is the InChIKey of CID 158253810?
The InChIKey is JXHAGQSOAYWFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S.C17H13BrN4O2S.C10H17B.2H2O.Pd/c1-27(2,3)22-12-10-19(11-13-22)20-14-24-25(21-16-29-30(4)17-21)18-31(26(24)28-15-20)34(32,33)23-8-6-5-7-9-23;1-21-10-12(8-20-21)16-11-22(17-15(16)7-13(18)9-19-17)25(23,24)14-5-3-2-4-6-14;1-10(2,3)8-4-6-9(11)7-5-8;;;/h5-10,14-18,22H,11-13H2,1-4H3;2-11H,1H3;6,8H,4-5,7H2,1-3H3;2*1H2;.
What are the key properties of CID 158253810?
CID 158253810 has a molecular weight of 1182.43 g/mol, XLogP of 10.57, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158253810 is sourced from PubChem (CID 158253810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).