CID 89363950

C27H19BBr — CID 89363950

IUPAC—
SMILESC[B]c1ccc2c(-c3ccccc3)c3cc(Br)ccc3c(-c3ccccc3)c2c1
InChIInChI=1S/C27H19BBr/c1-28-20-12-14-22-24(16-20)26(18-8-4-2-5-9-18)23-15-13-21(29)17-25(23)27(22)19-10-6-3-7-11-19/h2-17H,1H3
InChIKeySFBDYJAFBIMBLM-UHFFFAOYSA-N
MW434.17 g/mol
LogP7.47
Rot. Bonds3

About CID 89363950

CID 89363950 (PubChem CID 89363950) has the molecular formula C27H19BBr and a molecular weight of 434.17 g/mol.

Molecular Properties

Compound NameCID 89363950
PubChem CID89363950
Molecular FormulaC27H19BBr
Molecular Weight434.17 g/mol
Exact Mass433.08
IUPAC Name—
SMILESC[B]c1ccc2c(-c3ccccc3)c3cc(Br)ccc3c(-c3ccccc3)c2c1
InChIInChI=1S/C27H19BBr/c1-28-20-12-14-22-24(16-20)26(18-8-4-2-5-9-18)23-15-13-21(29)17-25(23)27(22)19-10-6-3-7-11-19/h2-17H,1H3
InChIKeySFBDYJAFBIMBLM-UHFFFAOYSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.17
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89363950?
The IUPAC name of CID 89363950 (CID 89363950) is not available.
What is the SMILES notation for CID 89363950?
The canonical SMILES for CID 89363950 is C[B]c1ccc2c(-c3ccccc3)c3cc(Br)ccc3c(-c3ccccc3)c2c1.
What is the InChIKey of CID 89363950?
The InChIKey is SFBDYJAFBIMBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BBr/c1-28-20-12-14-22-24(16-20)26(18-8-4-2-5-9-18)23-15-13-21(29)17-25(23)27(22)19-10-6-3-7-11-19/h2-17H,1H3.
What are the key properties of CID 89363950?
CID 89363950 has a molecular weight of 434.17 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89363950 is sourced from PubChem (CID 89363950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).