CID 161185700

C32H39Ar2BBrN2O6 — CID 161185700

IUPAC—
SMILESO=C(O)Cc1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(C3CCCCC3)cc12.O[B]OC1CCCCC1.[Ar].[Ar]
InChIInChI=1S/C16H19NO2.C10H8BrNO2.C6H12BO2.2Ar/c18-16(19)9-13-10-17-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;8-7-9-6-4-2-1-3-5-6;;/h6-8,10-11,17H,1-5,9H2,(H,18,19);1-2,4-5,12H,3H2,(H,13,14);6,8H,1-5H2;;
InChIKeyWUXFLQCPRFIZBL-UHFFFAOYSA-N
MW718.28 g/mol
LogP7.26
Rot. Bonds7

About CID 161185700

CID 161185700 (PubChem CID 161185700) has the molecular formula C32H39Ar2BBrN2O6 and a molecular weight of 718.28 g/mol.

Molecular Properties

Compound NameCID 161185700
PubChem CID161185700
Molecular FormulaC32H39Ar2BBrN2O6
Molecular Weight718.28 g/mol
Exact Mass717.13
IUPAC Name—
SMILESO=C(O)Cc1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(C3CCCCC3)cc12.O[B]OC1CCCCC1.[Ar].[Ar]
InChIInChI=1S/C16H19NO2.C10H8BrNO2.C6H12BO2.2Ar/c18-16(19)9-13-10-17-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;8-7-9-6-4-2-1-3-5-6;;/h6-8,10-11,17H,1-5,9H2,(H,18,19);1-2,4-5,12H,3H2,(H,13,14);6,8H,1-5H2;;
InChIKeyWUXFLQCPRFIZBL-UHFFFAOYSA-N
XLogP7.26
TPSA135.64 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.28
LogP ≤ 57.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 161185700?
The IUPAC name of CID 161185700 (CID 161185700) is not available.
What is the SMILES notation for CID 161185700?
The canonical SMILES for CID 161185700 is O=C(O)Cc1c[nH]c2ccc(Br)cc12.O=C(O)Cc1c[nH]c2ccc(C3CCCCC3)cc12.O[B]OC1CCCCC1.[Ar].[Ar].
What is the InChIKey of CID 161185700?
The InChIKey is WUXFLQCPRFIZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2.C10H8BrNO2.C6H12BO2.2Ar/c18-16(19)9-13-10-17-15-7-6-12(8-14(13)15)11-4-2-1-3-5-11;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14;8-7-9-6-4-2-1-3-5-6;;/h6-8,10-11,17H,1-5,9H2,(H,18,19);1-2,4-5,12H,3H2,(H,13,14);6,8H,1-5H2;;.
What are the key properties of CID 161185700?
CID 161185700 has a molecular weight of 718.28 g/mol, XLogP of 7.26, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161185700 is sourced from PubChem (CID 161185700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).