CID 136818822

C18H22B2Br — CID 136818822

IUPAC—
SMILESCc1cc(C)c([B]B(Br)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C18H22B2Br/c1-11-7-13(3)17(14(4)8-11)19-20(21)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3
InChIKeyMALYZFNDNCRFNC-UHFFFAOYSA-N
MW339.90 g/mol
LogP3.66
Rot. Bonds3

About CID 136818822

CID 136818822 (PubChem CID 136818822) has the molecular formula C18H22B2Br and a molecular weight of 339.90 g/mol.

Molecular Properties

Compound NameCID 136818822
PubChem CID136818822
Molecular FormulaC18H22B2Br
Molecular Weight339.90 g/mol
Exact Mass339.11
IUPAC Name—
SMILESCc1cc(C)c([B]B(Br)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C18H22B2Br/c1-11-7-13(3)17(14(4)8-11)19-20(21)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3
InChIKeyMALYZFNDNCRFNC-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.90
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 136818822?
The IUPAC name of CID 136818822 (CID 136818822) is not available.
What is the SMILES notation for CID 136818822?
The canonical SMILES for CID 136818822 is Cc1cc(C)c([B]B(Br)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of CID 136818822?
The InChIKey is MALYZFNDNCRFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22B2Br/c1-11-7-13(3)17(14(4)8-11)19-20(21)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3.
What are the key properties of CID 136818822?
CID 136818822 has a molecular weight of 339.90 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136818822 is sourced from PubChem (CID 136818822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).