CID 157186002

C65H61BBr5LiN7O15S3 — CID 157186002

IUPAC—
SMILESCOC(=O)c1ccc2c(Br)cn(C)c2c1.COC(=O)c1ccc2c(c1)CC=C2.COC(=O)c1ccc2c(c1)CC=C2Br.Cn1cc(Br)c2ccc(C(=O)NS(C)(=O)=O)cc21.Cn1cc(Br)c2ccc(C(=O)NS(C)(=O)=O)cc21.Cn1cc(Br)c2ccc(C(=O)O)cc21.[B]=NS.[Li+].[OH-]
InChIInChI=1S/2C11H11BrN2O3S.C11H10BrNO2.C11H9BrO2.C11H10O2.C10H8BrNO2.BHNS.Li.H2O/c2*1-14-6-9(12)8-4-3-7(5-10(8)14)11(15)13-18(2,16)17;1-13-6-9(12)8-4-3-7(5-10(8)13)11(14)15-2;1-14-11(13)8-2-4-9-7(6-8)3-5-10(9)12;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-12-5-8(11)7-3-2-6(10(13)14)4-9(7)12;1-2-3;;/h2*3-6H,1-2H3,(H,13,15);3-6H,1-2H3;2,4-6H,3H2,1H3;2-3,5-7H,4H2,1H3;2-5H,1H3,(H,13,14);3H;;1H2/q;;;;;;;+1;/p-1
InChIKeyKZGUGHQZSSXGHJ-UHFFFAOYSA-M
MW1693.71 g/mol
LogP10.44
Rot. Bonds8

About CID 157186002

CID 157186002 (PubChem CID 157186002) has the molecular formula C65H61BBr5LiN7O15S3 and a molecular weight of 1693.71 g/mol.

Molecular Properties

Compound NameCID 157186002
PubChem CID157186002
Molecular FormulaC65H61BBr5LiN7O15S3
Molecular Weight1693.71 g/mol
Exact Mass1687.96
IUPAC Name—
SMILESCOC(=O)c1ccc2c(Br)cn(C)c2c1.COC(=O)c1ccc2c(c1)CC=C2.COC(=O)c1ccc2c(c1)CC=C2Br.Cn1cc(Br)c2ccc(C(=O)NS(C)(=O)=O)cc21.Cn1cc(Br)c2ccc(C(=O)NS(C)(=O)=O)cc21.Cn1cc(Br)c2ccc(C(=O)O)cc21.[B]=NS.[Li+].[OH-]
InChIInChI=1S/2C11H11BrN2O3S.C11H10BrNO2.C11H9BrO2.C11H10O2.C10H8BrNO2.BHNS.Li.H2O/c2*1-14-6-9(12)8-4-3-7(5-10(8)14)11(15)13-18(2,16)17;1-13-6-9(12)8-4-3-7(5-10(8)13)11(14)15-2;1-14-11(13)8-2-4-9-7(6-8)3-5-10(9)12;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-12-5-8(11)7-3-2-6(10(13)14)4-9(7)12;1-2-3;;/h2*3-6H,1-2H3,(H,13,15);3-6H,1-2H3;2,4-6H,3H2,1H3;2-3,5-7H,4H2,1H3;2-5H,1H3,(H,13,14);3H;;1H2/q;;;;;;;+1;/p-1
InChIKeyKZGUGHQZSSXGHJ-UHFFFAOYSA-M
XLogP10.44
TPSA304.76 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.71
LogP ≤ 510.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 157186002 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 157186002?
The IUPAC name of CID 157186002 (CID 157186002) is not available.
What is the SMILES notation for CID 157186002?
The canonical SMILES for CID 157186002 is COC(=O)c1ccc2c(Br)cn(C)c2c1.COC(=O)c1ccc2c(c1)CC=C2.COC(=O)c1ccc2c(c1)CC=C2Br.Cn1cc(Br)c2ccc(C(=O)NS(C)(=O)=O)cc21.Cn1cc(Br)c2ccc(C(=O)NS(C)(=O)=O)cc21.Cn1cc(Br)c2ccc(C(=O)O)cc21.[B]=NS.[Li+].[OH-].
What is the InChIKey of CID 157186002?
The InChIKey is KZGUGHQZSSXGHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C11H11BrN2O3S.C11H10BrNO2.C11H9BrO2.C11H10O2.C10H8BrNO2.BHNS.Li.H2O/c2*1-14-6-9(12)8-4-3-7(5-10(8)14)11(15)13-18(2,16)17;1-13-6-9(12)8-4-3-7(5-10(8)13)11(14)15-2;1-14-11(13)8-2-4-9-7(6-8)3-5-10(9)12;1-13-11(12)10-6-5-8-3-2-4-9(8)7-10;1-12-5-8(11)7-3-2-6(10(13)14)4-9(7)12;1-2-3;;/h2*3-6H,1-2H3,(H,13,15);3-6H,1-2H3;2,4-6H,3H2,1H3;2-3,5-7H,4H2,1H3;2-5H,1H3,(H,13,14);3H;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of CID 157186002?
CID 157186002 has a molecular weight of 1693.71 g/mol, XLogP of 10.44, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157186002 is sourced from PubChem (CID 157186002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).