CID 160539754

C36H23BBrO2S2 — CID 160539754

IUPAC—
SMILESBrc1cccc(-c2cccc3c2sc2ccccc23)c1.O[B]Oc1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C18H12BO2S.C18H11BrS/c20-19-21-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16;19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-11,20H;1-11H
InChIKeyVXMRMHIYAJDEKN-UHFFFAOYSA-N
MW642.43 g/mol
LogP11.11
Rot. Bonds4

About CID 160539754

CID 160539754 (PubChem CID 160539754) has the molecular formula C36H23BBrO2S2 and a molecular weight of 642.43 g/mol.

Molecular Properties

Compound NameCID 160539754
PubChem CID160539754
Molecular FormulaC36H23BBrO2S2
Molecular Weight642.43 g/mol
Exact Mass641.04
IUPAC Name—
SMILESBrc1cccc(-c2cccc3c2sc2ccccc23)c1.O[B]Oc1cccc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C18H12BO2S.C18H11BrS/c20-19-21-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16;19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-11,20H;1-11H
InChIKeyVXMRMHIYAJDEKN-UHFFFAOYSA-N
XLogP11.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.43
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 160539754?
The IUPAC name of CID 160539754 (CID 160539754) is not available.
What is the SMILES notation for CID 160539754?
The canonical SMILES for CID 160539754 is Brc1cccc(-c2cccc3c2sc2ccccc23)c1.O[B]Oc1cccc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of CID 160539754?
The InChIKey is VXMRMHIYAJDEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BO2S.C18H11BrS/c20-19-21-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)22-18(14)16;19-13-6-3-5-12(11-13)14-8-4-9-16-15-7-1-2-10-17(15)20-18(14)16/h1-11,20H;1-11H.
What are the key properties of CID 160539754?
CID 160539754 has a molecular weight of 642.43 g/mol, XLogP of 11.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160539754 is sourced from PubChem (CID 160539754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).