CID 162010357

C49H50BrCl2LiN2Zn — CID 162010357

IUPAC—
SMILESC.Clc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[CH-]1CC2CCC1C2.[Cl-].[Li+].[Zn+]Br.c1ccc(-c2cc(-c3ccc(C4CC5CCC4C5)cc3)ccn2)cc1
InChIInChI=1S/C24H23N.C17H12ClN.C7H11.CH4.BrH.ClH.Li.Zn/c1-2-4-20(5-3-1)24-16-21(12-13-25-24)18-8-10-19(11-9-18)23-15-17-6-7-22(23)14-17;18-16-8-6-13(7-9-16)15-10-11-19-17(12-15)14-4-2-1-3-5-14;1-2-7-4-3-6(1)5-7;;;;;/h1-5,8-13,16-17,22-23H,6-7,14-15H2;1-12H;1,6-7H,2-5H2;1H4;2*1H;;/q;;-1;;;;+1;+2/p-2
InChIKeyYTJSNYPEHYXTSV-UHFFFAOYSA-L
MW890.09 g/mol
LogP8.89
Rot. Bonds5

About CID 162010357

CID 162010357 (PubChem CID 162010357) has the molecular formula C49H50BrCl2LiN2Zn and a molecular weight of 890.09 g/mol.

Molecular Properties

Compound NameCID 162010357
PubChem CID162010357
Molecular FormulaC49H50BrCl2LiN2Zn
Molecular Weight890.09 g/mol
Exact Mass886.20
IUPAC Name—
SMILESC.Clc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[CH-]1CC2CCC1C2.[Cl-].[Li+].[Zn+]Br.c1ccc(-c2cc(-c3ccc(C4CC5CCC4C5)cc3)ccn2)cc1
InChIInChI=1S/C24H23N.C17H12ClN.C7H11.CH4.BrH.ClH.Li.Zn/c1-2-4-20(5-3-1)24-16-21(12-13-25-24)18-8-10-19(11-9-18)23-15-17-6-7-22(23)14-17;18-16-8-6-13(7-9-16)15-10-11-19-17(12-15)14-4-2-1-3-5-14;1-2-7-4-3-6(1)5-7;;;;;/h1-5,8-13,16-17,22-23H,6-7,14-15H2;1-12H;1,6-7H,2-5H2;1H4;2*1H;;/q;;-1;;;;+1;+2/p-2
InChIKeyYTJSNYPEHYXTSV-UHFFFAOYSA-L
XLogP8.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.09
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162010357?
The IUPAC name of CID 162010357 (CID 162010357) is not available.
What is the SMILES notation for CID 162010357?
The canonical SMILES for CID 162010357 is C.Clc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[CH-]1CC2CCC1C2.[Cl-].[Li+].[Zn+]Br.c1ccc(-c2cc(-c3ccc(C4CC5CCC4C5)cc3)ccn2)cc1.
What is the InChIKey of CID 162010357?
The InChIKey is YTJSNYPEHYXTSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H23N.C17H12ClN.C7H11.CH4.BrH.ClH.Li.Zn/c1-2-4-20(5-3-1)24-16-21(12-13-25-24)18-8-10-19(11-9-18)23-15-17-6-7-22(23)14-17;18-16-8-6-13(7-9-16)15-10-11-19-17(12-15)14-4-2-1-3-5-14;1-2-7-4-3-6(1)5-7;;;;;/h1-5,8-13,16-17,22-23H,6-7,14-15H2;1-12H;1,6-7H,2-5H2;1H4;2*1H;;/q;;-1;;;;+1;+2/p-2.
What are the key properties of CID 162010357?
CID 162010357 has a molecular weight of 890.09 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162010357 is sourced from PubChem (CID 162010357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).