CID 57379173

C20H20BBrP — CID 57379173

IUPAC—
SMILESBr[C@@H]1C[C@@]12C[C@]21C[C@H]1CP(c1ccccc1)c1ccccc1.[B]
InChIInChI=1S/C20H20BrP.B/c21-18-12-20(18)14-19(20)11-15(19)13-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17;/h1-10,15,18H,11-14H2;/t15-,18+,19-,20+;/m0./s1
InChIKeyQGTZBUHXSWHCTC-WOINEZMTSA-N
MW382.07 g/mol
LogP4.30
Rot. Bonds4

About CID 57379173

CID 57379173 (PubChem CID 57379173) has the molecular formula C20H20BBrP and a molecular weight of 382.07 g/mol.

Molecular Properties

Compound NameCID 57379173
PubChem CID57379173
Molecular FormulaC20H20BBrP
Molecular Weight382.07 g/mol
Exact Mass381.06
IUPAC Name—
SMILESBr[C@@H]1C[C@@]12C[C@]21C[C@H]1CP(c1ccccc1)c1ccccc1.[B]
InChIInChI=1S/C20H20BrP.B/c21-18-12-20(18)14-19(20)11-15(19)13-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17;/h1-10,15,18H,11-14H2;/t15-,18+,19-,20+;/m0./s1
InChIKeyQGTZBUHXSWHCTC-WOINEZMTSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.07
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 57379173?
The IUPAC name of CID 57379173 (CID 57379173) is not available.
What is the SMILES notation for CID 57379173?
The canonical SMILES for CID 57379173 is Br[C@@H]1C[C@@]12C[C@]21C[C@H]1CP(c1ccccc1)c1ccccc1.[B].
What is the InChIKey of CID 57379173?
The InChIKey is QGTZBUHXSWHCTC-WOINEZMTSA-N. The full InChI is InChI=1S/C20H20BrP.B/c21-18-12-20(18)14-19(20)11-15(19)13-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17;/h1-10,15,18H,11-14H2;/t15-,18+,19-,20+;/m0./s1.
What are the key properties of CID 57379173?
CID 57379173 has a molecular weight of 382.07 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57379173 is sourced from PubChem (CID 57379173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).