CID 158817749

C47H48BBrCl2LiN9NaNiO9S3 — CID 158817749

IUPAC—
SMILESBrc1nccs1.C.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl[Ni]Cl.Nc1cccc(C(O)c2nccs2)c1.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(O)c2nccs2)c1.[B].[CH2-]CCC.[H-].[Li+].[Na+]
InChIInChI=1S/C12H9N3O2.C10H8N2O3S.C10H10N2OS.C7H5NO3.C4H9.C3H2BrNS.CH4.B.2ClH.Li.Na.Ni.H/c1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;13-9(10-11-4-5-16-10)7-2-1-3-8(6-7)12(14)15;11-8-3-1-2-7(6-8)9(13)10-12-4-5-14-10;9-5-6-2-1-3-7(4-6)8(10)11;1-3-4-2;4-3-5-1-2-6-3;;;;;;;;/h2-6H,1H3,(H,16,17);1-6,9,13H;1-6,9,13H,11H2;1-5H;1,3-4H2,2H3;1-2H;1H4;;2*1H;;;;/q;;;;-1;;;;;;2*+1;+2;-1/p-2
InChIKeyLNWXXMMLVHVPMQ-UHFFFAOYSA-L
MW1229.40 g/mol
LogP6.38
Rot. Bonds10

About CID 158817749

CID 158817749 (PubChem CID 158817749) has the molecular formula C47H48BBrCl2LiN9NaNiO9S3 and a molecular weight of 1229.40 g/mol.

Molecular Properties

Compound NameCID 158817749
PubChem CID158817749
Molecular FormulaC47H48BBrCl2LiN9NaNiO9S3
Molecular Weight1229.40 g/mol
Exact Mass1226.08
IUPAC Name—
SMILESBrc1nccs1.C.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl[Ni]Cl.Nc1cccc(C(O)c2nccs2)c1.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(O)c2nccs2)c1.[B].[CH2-]CCC.[H-].[Li+].[Na+]
InChIInChI=1S/C12H9N3O2.C10H8N2O3S.C10H10N2OS.C7H5NO3.C4H9.C3H2BrNS.CH4.B.2ClH.Li.Na.Ni.H/c1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;13-9(10-11-4-5-16-10)7-2-1-3-8(6-7)12(14)15;11-8-3-1-2-7(6-8)9(13)10-12-4-5-14-10;9-5-6-2-1-3-7(4-6)8(10)11;1-3-4-2;4-3-5-1-2-6-3;;;;;;;;/h2-6H,1H3,(H,16,17);1-6,9,13H;1-6,9,13H,11H2;1-5H;1,3-4H2,2H3;1-2H;1H4;;2*1H;;;;/q;;;;-1;;;;;;2*+1;+2;-1/p-2
InChIKeyLNWXXMMLVHVPMQ-UHFFFAOYSA-L
XLogP6.38
TPSA287.41 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.40
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158817749?
The IUPAC name of CID 158817749 (CID 158817749) is not available.
What is the SMILES notation for CID 158817749?
The canonical SMILES for CID 158817749 is Brc1nccs1.C.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl[Ni]Cl.Nc1cccc(C(O)c2nccs2)c1.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(O)c2nccs2)c1.[B].[CH2-]CCC.[H-].[Li+].[Na+].
What is the InChIKey of CID 158817749?
The InChIKey is LNWXXMMLVHVPMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H9N3O2.C10H8N2O3S.C10H10N2OS.C7H5NO3.C4H9.C3H2BrNS.CH4.B.2ClH.Li.Na.Ni.H/c1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;13-9(10-11-4-5-16-10)7-2-1-3-8(6-7)12(14)15;11-8-3-1-2-7(6-8)9(13)10-12-4-5-14-10;9-5-6-2-1-3-7(4-6)8(10)11;1-3-4-2;4-3-5-1-2-6-3;;;;;;;;/h2-6H,1H3,(H,16,17);1-6,9,13H;1-6,9,13H,11H2;1-5H;1,3-4H2,2H3;1-2H;1H4;;2*1H;;;;/q;;;;-1;;;;;;2*+1;+2;-1/p-2.
What are the key properties of CID 158817749?
CID 158817749 has a molecular weight of 1229.40 g/mol, XLogP of 6.38, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158817749 is sourced from PubChem (CID 158817749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).