CID 167589153

C25H23BBr2Cl5N6O2 — CID 167589153

IUPAC—
SMILESNc1cc(Cl)c(O)c(Br)c1.[2H]c1c(Cl)nnc(Cl)c1C(C)C([2H])([2H])[2H].[2H]c1c(Oc2c(Cl)cncc2Br)nnc(Cl)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H].[B]
InChIInChI=1S/C12H10BrCl2N3O.C7H8Cl2N2.C6H5BrClNO.B/c1-6(2)7-3-10(17-18-12(7)15)19-11-8(13)4-16-5-9(11)14;1-4(2)5-3-6(8)10-11-7(5)9;7-4-1-3(9)2-5(8)6(4)10;/h3-6H,1-2H3;3-4H,1-2H3;1-2,10H,9H2;/i1D3,2D3,3D;1D3,3D;;
InChIKeyWPTXIESFDDZEKU-PJXNIFJWSA-N
MW798.45 g/mol
LogP9.77
Rot. Bonds7

About CID 167589153

CID 167589153 (PubChem CID 167589153) has the molecular formula C25H23BBr2Cl5N6O2 and a molecular weight of 798.45 g/mol.

Molecular Properties

Compound NameCID 167589153
PubChem CID167589153
Molecular FormulaC25H23BBr2Cl5N6O2
Molecular Weight798.45 g/mol
Exact Mass793.95
IUPAC Name—
SMILESNc1cc(Cl)c(O)c(Br)c1.[2H]c1c(Cl)nnc(Cl)c1C(C)C([2H])([2H])[2H].[2H]c1c(Oc2c(Cl)cncc2Br)nnc(Cl)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H].[B]
InChIInChI=1S/C12H10BrCl2N3O.C7H8Cl2N2.C6H5BrClNO.B/c1-6(2)7-3-10(17-18-12(7)15)19-11-8(13)4-16-5-9(11)14;1-4(2)5-3-6(8)10-11-7(5)9;7-4-1-3(9)2-5(8)6(4)10;/h3-6H,1-2H3;3-4H,1-2H3;1-2,10H,9H2;/i1D3,2D3,3D;1D3,3D;;
InChIKeyWPTXIESFDDZEKU-PJXNIFJWSA-N
XLogP9.77
TPSA119.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.45
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167589153?
The IUPAC name of CID 167589153 (CID 167589153) is not available.
What is the SMILES notation for CID 167589153?
The canonical SMILES for CID 167589153 is Nc1cc(Cl)c(O)c(Br)c1.[2H]c1c(Cl)nnc(Cl)c1C(C)C([2H])([2H])[2H].[2H]c1c(Oc2c(Cl)cncc2Br)nnc(Cl)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H].[B].
What is the InChIKey of CID 167589153?
The InChIKey is WPTXIESFDDZEKU-PJXNIFJWSA-N. The full InChI is InChI=1S/C12H10BrCl2N3O.C7H8Cl2N2.C6H5BrClNO.B/c1-6(2)7-3-10(17-18-12(7)15)19-11-8(13)4-16-5-9(11)14;1-4(2)5-3-6(8)10-11-7(5)9;7-4-1-3(9)2-5(8)6(4)10;/h3-6H,1-2H3;3-4H,1-2H3;1-2,10H,9H2;/i1D3,2D3,3D;1D3,3D;;.
What are the key properties of CID 167589153?
CID 167589153 has a molecular weight of 798.45 g/mol, XLogP of 9.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167589153 is sourced from PubChem (CID 167589153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).