CID 89220102

C36H20BBr — CID 89220102

IUPAC—
SMILES[B]c1c2ccccc2cc2c1cc(-c1cccc3c1ccc1c(Br)c4ccccc4cc13)c1ccccc12
InChIInChI=1S/C36H20BBr/c37-35-23-10-3-1-8-21(23)18-32-25-12-5-6-13-26(25)33(20-34(32)35)28-15-7-14-27-29(28)16-17-30-31(27)19-22-9-2-4-11-24(22)36(30)38/h1-20H
InChIKeyGRLHFNPMEASRHX-UHFFFAOYSA-N
MW543.27 g/mol
LogP9.83
Rot. Bonds1

About CID 89220102

CID 89220102 (PubChem CID 89220102) has the molecular formula C36H20BBr and a molecular weight of 543.27 g/mol.

Molecular Properties

Compound NameCID 89220102
PubChem CID89220102
Molecular FormulaC36H20BBr
Molecular Weight543.27 g/mol
Exact Mass542.08
IUPAC Name—
SMILES[B]c1c2ccccc2cc2c1cc(-c1cccc3c1ccc1c(Br)c4ccccc4cc13)c1ccccc12
InChIInChI=1S/C36H20BBr/c37-35-23-10-3-1-8-21(23)18-32-25-12-5-6-13-26(25)33(20-34(32)35)28-15-7-14-27-29(28)16-17-30-31(27)19-22-9-2-4-11-24(22)36(30)38/h1-20H
InChIKeyGRLHFNPMEASRHX-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.27
LogP ≤ 59.83
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89220102?
The IUPAC name of CID 89220102 (CID 89220102) is not available.
What is the SMILES notation for CID 89220102?
The canonical SMILES for CID 89220102 is [B]c1c2ccccc2cc2c1cc(-c1cccc3c1ccc1c(Br)c4ccccc4cc13)c1ccccc12.
What is the InChIKey of CID 89220102?
The InChIKey is GRLHFNPMEASRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20BBr/c37-35-23-10-3-1-8-21(23)18-32-25-12-5-6-13-26(25)33(20-34(32)35)28-15-7-14-27-29(28)16-17-30-31(27)19-22-9-2-4-11-24(22)36(30)38/h1-20H.
What are the key properties of CID 89220102?
CID 89220102 has a molecular weight of 543.27 g/mol, XLogP of 9.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89220102 is sourced from PubChem (CID 89220102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).