CID 76954965

C18H20BBrP — CID 76954965

IUPAC—
SMILESBrc1ccccc1P(c1ccccc1)C1CCCCC1.[B]
InChIInChI=1S/C18H20BrP.B/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2;
InChIKeyFIBXELRLXHAZLP-UHFFFAOYSA-N
MW358.05 g/mol
LogP4.83
Rot. Bonds3

About CID 76954965

CID 76954965 (PubChem CID 76954965) has the molecular formula C18H20BBrP and a molecular weight of 358.05 g/mol.

Molecular Properties

Compound NameCID 76954965
PubChem CID76954965
Molecular FormulaC18H20BBrP
Molecular Weight358.05 g/mol
Exact Mass357.06
IUPAC Name—
SMILESBrc1ccccc1P(c1ccccc1)C1CCCCC1.[B]
InChIInChI=1S/C18H20BrP.B/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2;
InChIKeyFIBXELRLXHAZLP-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.05
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 76954965?
The IUPAC name of CID 76954965 (CID 76954965) is not available.
What is the SMILES notation for CID 76954965?
The canonical SMILES for CID 76954965 is Brc1ccccc1P(c1ccccc1)C1CCCCC1.[B].
What is the InChIKey of CID 76954965?
The InChIKey is FIBXELRLXHAZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrP.B/c19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16;/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2;.
What are the key properties of CID 76954965?
CID 76954965 has a molecular weight of 358.05 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 76954965 is sourced from PubChem (CID 76954965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).