CID 158401592

C48H46BrCl2LiN2Zn — CID 158401592

IUPAC—
SMILESClc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[CH-]1CC2CCC1C2.[Cl-].[Li+].[Zn+]Br.c1ccc(-c2cc(-c3ccc(C4CC5CCC4C5)cc3)ccn2)cc1
InChIInChI=1S/C24H23N.C17H12ClN.C7H11.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;2*1H;;/q;;-1;;;+1;+2/p-2
InChIKeyGYEAAOVZQXLTNK-UHFFFAOYSA-L
MW874.05 g/mol
LogP8.25
Rot. Bonds5

About CID 158401592

CID 158401592 (PubChem CID 158401592) has the molecular formula C48H46BrCl2LiN2Zn and a molecular weight of 874.05 g/mol.

Molecular Properties

Compound NameCID 158401592
PubChem CID158401592
Molecular FormulaC48H46BrCl2LiN2Zn
Molecular Weight874.05 g/mol
Exact Mass870.17
IUPAC Name—
SMILESClc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[CH-]1CC2CCC1C2.[Cl-].[Li+].[Zn+]Br.c1ccc(-c2cc(-c3ccc(C4CC5CCC4C5)cc3)ccn2)cc1
InChIInChI=1S/C24H23N.C17H12ClN.C7H11.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;2*1H;;/q;;-1;;;+1;+2/p-2
InChIKeyGYEAAOVZQXLTNK-UHFFFAOYSA-L
XLogP8.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.05
LogP ≤ 58.25
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'}

Analyze CID 158401592 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158401592?
The IUPAC name of CID 158401592 (CID 158401592) is not available.
What is the SMILES notation for CID 158401592?
The canonical SMILES for CID 158401592 is Clc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[CH-]1CC2CCC1C2.[Cl-].[Li+].[Zn+]Br.c1ccc(-c2cc(-c3ccc(C4CC5CCC4C5)cc3)ccn2)cc1.
What is the InChIKey of CID 158401592?
The InChIKey is GYEAAOVZQXLTNK-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H23N.C17H12ClN.C7H11.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;2*1H;;/q;;-1;;;+1;+2/p-2.
What are the key properties of CID 158401592?
CID 158401592 has a molecular weight of 874.05 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158401592 is sourced from PubChem (CID 158401592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).