CID 165079202

C37H46B3BrFO6 — CID 165079202

IUPAC—
SMILESBrc1ccc(-c2ccccc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O[B]Oc1ccc(-c2ccccc2)cc1.[2H]CF
InChIInChI=1S/C12H24B2O4.C12H10BO2.C12H9Br.CH3F/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;14-13-15-12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2/h1-8H3;1-9,14H;1-9H;1H3/i;;;1D
InChIKeySHBAIILLJZIDIG-PBJKEDEQSA-N
MW719.11 g/mol
LogP9.21
Rot. Bonds5

About CID 165079202

CID 165079202 (PubChem CID 165079202) has the molecular formula C37H46B3BrFO6 and a molecular weight of 719.11 g/mol.

Molecular Properties

Compound NameCID 165079202
PubChem CID165079202
Molecular FormulaC37H46B3BrFO6
Molecular Weight719.11 g/mol
Exact Mass718.28
IUPAC Name—
SMILESBrc1ccc(-c2ccccc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O[B]Oc1ccc(-c2ccccc2)cc1.[2H]CF
InChIInChI=1S/C12H24B2O4.C12H10BO2.C12H9Br.CH3F/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;14-13-15-12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2/h1-8H3;1-9,14H;1-9H;1H3/i;;;1D
InChIKeySHBAIILLJZIDIG-PBJKEDEQSA-N
XLogP9.21
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.11
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 165079202?
The IUPAC name of CID 165079202 (CID 165079202) is not available.
What is the SMILES notation for CID 165079202?
The canonical SMILES for CID 165079202 is Brc1ccc(-c2ccccc2)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O[B]Oc1ccc(-c2ccccc2)cc1.[2H]CF.
What is the InChIKey of CID 165079202?
The InChIKey is SHBAIILLJZIDIG-PBJKEDEQSA-N. The full InChI is InChI=1S/C12H24B2O4.C12H10BO2.C12H9Br.CH3F/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;14-13-15-12-8-6-11(7-9-12)10-4-2-1-3-5-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2/h1-8H3;1-9,14H;1-9H;1H3/i;;;1D.
What are the key properties of CID 165079202?
CID 165079202 has a molecular weight of 719.11 g/mol, XLogP of 9.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165079202 is sourced from PubChem (CID 165079202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).