CID 161131531

C34H52BBrN3O4 — CID 161131531

IUPAC—
SMILESC.C/C=C/c1ccc(N)cc1.C/C=C/c1ccc([N+](=O)[O-])cc1.C=CC.CC.CC.CC.O=[N+]([O-])c1ccc(Br)cc1.[B]
InChIInChI=1S/C9H9NO2.C9H11N.C6H4BrNO2.C3H6.3C2H6.CH4.B/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2-3-8-4-6-9(10)7-5-8;7-5-1-3-6(4-2-5)8(9)10;1-3-2;3*1-2;;/h2-7H,1H3;2-7H,10H2,1H3;1-4H;3H,1H2,2H3;3*1-2H3;1H4;/b2*3-2+;;;;;;;
InChIKeyOXTFIGPASAOROA-ZFBCLPKPSA-N
MW657.52 g/mol
LogP11.81
Rot. Bonds4

About CID 161131531

CID 161131531 (PubChem CID 161131531) has the molecular formula C34H52BBrN3O4 and a molecular weight of 657.52 g/mol.

Molecular Properties

Compound NameCID 161131531
PubChem CID161131531
Molecular FormulaC34H52BBrN3O4
Molecular Weight657.52 g/mol
Exact Mass656.32
IUPAC Name—
SMILESC.C/C=C/c1ccc(N)cc1.C/C=C/c1ccc([N+](=O)[O-])cc1.C=CC.CC.CC.CC.O=[N+]([O-])c1ccc(Br)cc1.[B]
InChIInChI=1S/C9H9NO2.C9H11N.C6H4BrNO2.C3H6.3C2H6.CH4.B/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2-3-8-4-6-9(10)7-5-8;7-5-1-3-6(4-2-5)8(9)10;1-3-2;3*1-2;;/h2-7H,1H3;2-7H,10H2,1H3;1-4H;3H,1H2,2H3;3*1-2H3;1H4;/b2*3-2+;;;;;;;
InChIKeyOXTFIGPASAOROA-ZFBCLPKPSA-N
XLogP11.81
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.52
LogP ≤ 511.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161131531?
The IUPAC name of CID 161131531 (CID 161131531) is not available.
What is the SMILES notation for CID 161131531?
The canonical SMILES for CID 161131531 is C.C/C=C/c1ccc(N)cc1.C/C=C/c1ccc([N+](=O)[O-])cc1.C=CC.CC.CC.CC.O=[N+]([O-])c1ccc(Br)cc1.[B].
What is the InChIKey of CID 161131531?
The InChIKey is OXTFIGPASAOROA-ZFBCLPKPSA-N. The full InChI is InChI=1S/C9H9NO2.C9H11N.C6H4BrNO2.C3H6.3C2H6.CH4.B/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2-3-8-4-6-9(10)7-5-8;7-5-1-3-6(4-2-5)8(9)10;1-3-2;3*1-2;;/h2-7H,1H3;2-7H,10H2,1H3;1-4H;3H,1H2,2H3;3*1-2H3;1H4;/b2*3-2+;;;;;;;.
What are the key properties of CID 161131531?
CID 161131531 has a molecular weight of 657.52 g/mol, XLogP of 11.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161131531 is sourced from PubChem (CID 161131531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).