CID 160769104

C81H68B2Br5ClLiN6O9S — CID 160769104

IUPAC—
SMILESBrB(Br)Br.COc1ccc(-c2ccc3c(Br)c(OC)ccc3n2)cc1.COc1ccc(-c2ccc3cc(OC)ccc3n2)cc1.COc1ccc2ncccc2c1.Cc1ccccc1.Oc1ccc(-c2ccc3c(Br)c(O)ccc3n2)cc1.Oc1ccc(-c2ccc3c(Cl)c(O)ccc3n2)cc1.[B]=NS.[H-].[Li+]
InChIInChI=1S/C17H14BrNO2.C17H15NO2.C15H10BrNO2.C15H10ClNO2.C10H9NO.C7H8.BBr3.BHNS.Li.H/c1-20-12-5-3-11(4-6-12)14-8-7-13-15(19-14)9-10-16(21-2)17(13)18;1-19-14-6-3-12(4-7-14)16-9-5-13-11-15(20-2)8-10-17(13)18-16;2*16-15-11-5-6-12(9-1-3-10(18)4-2-9)17-13(11)7-8-14(15)19;1-12-9-4-5-10-8(7-9)3-2-6-11-10;1-7-5-3-2-4-6-7;2-1(3)4;1-2-3;;/h3-10H,1-2H3;3-11H,1-2H3;2*1-8,18-19H;2-7H,1H3;2-6H,1H3;;3H;;/q;;;;;;;;+1;-1
InChIKeyKOAVVYXZQKDMDF-UHFFFAOYSA-N
MW1765.07 g/mol
LogP20.34
Rot. Bonds9

About CID 160769104

CID 160769104 (PubChem CID 160769104) has the molecular formula C81H68B2Br5ClLiN6O9S and a molecular weight of 1765.07 g/mol.

Molecular Properties

Compound NameCID 160769104
PubChem CID160769104
Molecular FormulaC81H68B2Br5ClLiN6O9S
Molecular Weight1765.07 g/mol
Exact Mass1759.07
IUPAC Name—
SMILESBrB(Br)Br.COc1ccc(-c2ccc3c(Br)c(OC)ccc3n2)cc1.COc1ccc(-c2ccc3cc(OC)ccc3n2)cc1.COc1ccc2ncccc2c1.Cc1ccccc1.Oc1ccc(-c2ccc3c(Br)c(O)ccc3n2)cc1.Oc1ccc(-c2ccc3c(Cl)c(O)ccc3n2)cc1.[B]=NS.[H-].[Li+]
InChIInChI=1S/C17H14BrNO2.C17H15NO2.C15H10BrNO2.C15H10ClNO2.C10H9NO.C7H8.BBr3.BHNS.Li.H/c1-20-12-5-3-11(4-6-12)14-8-7-13-15(19-14)9-10-16(21-2)17(13)18;1-19-14-6-3-12(4-7-14)16-9-5-13-11-15(20-2)8-10-17(13)18-16;2*16-15-11-5-6-12(9-1-3-10(18)4-2-9)17-13(11)7-8-14(15)19;1-12-9-4-5-10-8(7-9)3-2-6-11-10;1-7-5-3-2-4-6-7;2-1(3)4;1-2-3;;/h3-10H,1-2H3;3-11H,1-2H3;2*1-8,18-19H;2-7H,1H3;2-6H,1H3;;3H;;/q;;;;;;;;+1;-1
InChIKeyKOAVVYXZQKDMDF-UHFFFAOYSA-N
XLogP20.34
TPSA203.88 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001765.07
LogP ≤ 520.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze CID 160769104 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 160769104?
The IUPAC name of CID 160769104 (CID 160769104) is not available.
What is the SMILES notation for CID 160769104?
The canonical SMILES for CID 160769104 is BrB(Br)Br.COc1ccc(-c2ccc3c(Br)c(OC)ccc3n2)cc1.COc1ccc(-c2ccc3cc(OC)ccc3n2)cc1.COc1ccc2ncccc2c1.Cc1ccccc1.Oc1ccc(-c2ccc3c(Br)c(O)ccc3n2)cc1.Oc1ccc(-c2ccc3c(Cl)c(O)ccc3n2)cc1.[B]=NS.[H-].[Li+].
What is the InChIKey of CID 160769104?
The InChIKey is KOAVVYXZQKDMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2.C17H15NO2.C15H10BrNO2.C15H10ClNO2.C10H9NO.C7H8.BBr3.BHNS.Li.H/c1-20-12-5-3-11(4-6-12)14-8-7-13-15(19-14)9-10-16(21-2)17(13)18;1-19-14-6-3-12(4-7-14)16-9-5-13-11-15(20-2)8-10-17(13)18-16;2*16-15-11-5-6-12(9-1-3-10(18)4-2-9)17-13(11)7-8-14(15)19;1-12-9-4-5-10-8(7-9)3-2-6-11-10;1-7-5-3-2-4-6-7;2-1(3)4;1-2-3;;/h3-10H,1-2H3;3-11H,1-2H3;2*1-8,18-19H;2-7H,1H3;2-6H,1H3;;3H;;/q;;;;;;;;+1;-1.
What are the key properties of CID 160769104?
CID 160769104 has a molecular weight of 1765.07 g/mol, XLogP of 20.34, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160769104 is sourced from PubChem (CID 160769104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).