CID 157186002

C65H61BBr5LiN7O15S3 — CID 157186002

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 Name: CID 157186002
• PubChem CID: 157186002
• Molecular Formula: C65H61BBr5LiN7O15S3
• Molecular Weight: 1693.71 g/mol
• Exact Mass: 1687.96
• IUPAC Name: —
• SMILES: 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-]
• InChI: 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
• InChIKey: KZGUGHQZSSXGHJ-UHFFFAOYSA-M
• XLogP: 10.44
• TPSA: 304.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.71
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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'}

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).