CID 158785792

C36H27BBr2IO2 — CID 158785792

IUPAC—
SMILESBrc1ccc(-c2cccc(-c3ccccc3)c2)cc1.Brc1ccc(I)cc1.O[B]Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C18H13Br.C12H10BO2.C6H4BrI/c19-18-11-9-15(10-12-18)17-8-4-7-16(13-17)14-5-2-1-3-6-14;14-13-15-12-8-4-7-11(9-12)10-5-2-1-3-6-10;7-5-1-3-6(8)4-2-5/h1-13H;1-9,14H;1-4H
InChIKeyNHCLBXPMIRKWHM-UHFFFAOYSA-N
MW789.13 g/mol
LogP11.10
Rot. Bonds5

About CID 158785792

CID 158785792 (PubChem CID 158785792) has the molecular formula C36H27BBr2IO2 and a molecular weight of 789.13 g/mol.

Molecular Properties

Compound NameCID 158785792
PubChem CID158785792
Molecular FormulaC36H27BBr2IO2
Molecular Weight789.13 g/mol
Exact Mass786.95
IUPAC Name—
SMILESBrc1ccc(-c2cccc(-c3ccccc3)c2)cc1.Brc1ccc(I)cc1.O[B]Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C18H13Br.C12H10BO2.C6H4BrI/c19-18-11-9-15(10-12-18)17-8-4-7-16(13-17)14-5-2-1-3-6-14;14-13-15-12-8-4-7-11(9-12)10-5-2-1-3-6-10;7-5-1-3-6(8)4-2-5/h1-13H;1-9,14H;1-4H
InChIKeyNHCLBXPMIRKWHM-UHFFFAOYSA-N
XLogP11.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.13
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 158785792 with MolForge

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

Launch Full Analysis

Related Compounds

CID 157250509
CID 157250509
CID 123390746
CID 123390746
1-bromo-4-(4-iodophenyl)benzene;1-bromo-4-phenylbenzene
CID 162245084
CID 160726204
CID 160726204
CID 177115896
CID 177115896
CID 162228918
CID 162228918
CID 161216648
CID 161216648
CID 162013945
CID 162013945
CID 158394220
CID 158394220
1-(4-bromophenyl)-3-[4-[4-[3-(4-bromophenyl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-5-(4-phenylphenyl)benzene
CID 102428633
CID 70935643
CID 70935643
CID 157315536
CID 157315536

Frequently Asked Questions

What is the IUPAC name of CID 158785792?
The IUPAC name of CID 158785792 (CID 158785792) is not available.
What is the SMILES notation for CID 158785792?
The canonical SMILES for CID 158785792 is Brc1ccc(-c2cccc(-c3ccccc3)c2)cc1.Brc1ccc(I)cc1.O[B]Oc1cccc(-c2ccccc2)c1.
What is the InChIKey of CID 158785792?
The InChIKey is NHCLBXPMIRKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br.C12H10BO2.C6H4BrI/c19-18-11-9-15(10-12-18)17-8-4-7-16(13-17)14-5-2-1-3-6-14;14-13-15-12-8-4-7-11(9-12)10-5-2-1-3-6-10;7-5-1-3-6(8)4-2-5/h1-13H;1-9,14H;1-4H.
What are the key properties of CID 158785792?
CID 158785792 has a molecular weight of 789.13 g/mol, XLogP of 11.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158785792 is sourced from PubChem (CID 158785792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).