CID 157432010

C48H56BBrN8O6PdS2 — CID 157432010

IUPAC—
SMILESC.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)cc23)cn1.O.O.[B]C1=CCCCC1.[Pd]
InChIInChI=1S/C23H22N4O2S.C17H13BrN4O2S.C6H9B.2CH4.2H2O.Pd/c1-26-15-19(14-25-26)22-16-27(30(28,29)20-10-6-3-7-11-20)23-21(22)12-18(13-24-23)17-8-4-2-5-9-17;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;7-6-4-2-1-3-5-6;;;;;/h3,6-8,10-16H,2,4-5,9H2,1H3;2-11H,1H3;4H,1-3,5H2;2*1H4;2*1H2;
InChIKeyPOHWKTPZSRAZTL-UHFFFAOYSA-N
MW1102.30 g/mol
LogP9.30
Rot. Bonds7

About CID 157432010

CID 157432010 (PubChem CID 157432010) has the molecular formula C48H56BBrN8O6PdS2 and a molecular weight of 1102.30 g/mol.

Molecular Properties

Compound NameCID 157432010
PubChem CID157432010
Molecular FormulaC48H56BBrN8O6PdS2
Molecular Weight1102.30 g/mol
Exact Mass1100.21
IUPAC Name—
SMILESC.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)cc23)cn1.O.O.[B]C1=CCCCC1.[Pd]
InChIInChI=1S/C23H22N4O2S.C17H13BrN4O2S.C6H9B.2CH4.2H2O.Pd/c1-26-15-19(14-25-26)22-16-27(30(28,29)20-10-6-3-7-11-20)23-21(22)12-18(13-24-23)17-8-4-2-5-9-17;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;7-6-4-2-1-3-5-6;;;;;/h3,6-8,10-16H,2,4-5,9H2,1H3;2-11H,1H3;4H,1-3,5H2;2*1H4;2*1H2;
InChIKeyPOHWKTPZSRAZTL-UHFFFAOYSA-N
XLogP9.30
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.30
LogP ≤ 59.30
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 157432010?
The IUPAC name of CID 157432010 (CID 157432010) is not available.
What is the SMILES notation for CID 157432010?
The canonical SMILES for CID 157432010 is C.C.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)cc23)cn1.O.O.[B]C1=CCCCC1.[Pd].
What is the InChIKey of CID 157432010?
The InChIKey is POHWKTPZSRAZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S.C17H13BrN4O2S.C6H9B.2CH4.2H2O.Pd/c1-26-15-19(14-25-26)22-16-27(30(28,29)20-10-6-3-7-11-20)23-21(22)12-18(13-24-23)17-8-4-2-5-9-17;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;7-6-4-2-1-3-5-6;;;;;/h3,6-8,10-16H,2,4-5,9H2,1H3;2-11H,1H3;4H,1-3,5H2;2*1H4;2*1H2;.
What are the key properties of CID 157432010?
CID 157432010 has a molecular weight of 1102.30 g/mol, XLogP of 9.30, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157432010 is sourced from PubChem (CID 157432010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).