CID 161041237

C46H40BClF9N6O7 — CID 161041237

IUPAC—
SMILESC.Cc1ccc(N)cc1[N+](=O)[O-].Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].O=C(Cl)c1cccc(C(F)(F)F)c1.[B]
InChIInChI=1S/C15H11F3N2O3.C15H13F3N2O.C8H4ClF3O.C7H8N2O2.CH4.B/c1-9-5-6-12(8-13(9)20(22)23)19-14(21)10-3-2-4-11(7-10)15(16,17)18;1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;9-7(13)5-2-1-3-6(4-5)8(10,11)12;1-5-2-3-6(8)4-7(5)9(10)11;;/h2-8H,1H3,(H,19,21);2-8H,19H2,1H3,(H,20,21);1-4H;2-4H,8H2,1H3;1H4;
InChIKeyQZCQCBGVHRNKHS-UHFFFAOYSA-N
MW1006.11 g/mol
LogP12.85
Rot. Bonds7

About CID 161041237

CID 161041237 (PubChem CID 161041237) has the molecular formula C46H40BClF9N6O7 and a molecular weight of 1006.11 g/mol.

Molecular Properties

Compound NameCID 161041237
PubChem CID161041237
Molecular FormulaC46H40BClF9N6O7
Molecular Weight1006.11 g/mol
Exact Mass1005.26
IUPAC Name—
SMILESC.Cc1ccc(N)cc1[N+](=O)[O-].Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].O=C(Cl)c1cccc(C(F)(F)F)c1.[B]
InChIInChI=1S/C15H11F3N2O3.C15H13F3N2O.C8H4ClF3O.C7H8N2O2.CH4.B/c1-9-5-6-12(8-13(9)20(22)23)19-14(21)10-3-2-4-11(7-10)15(16,17)18;1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;9-7(13)5-2-1-3-6(4-5)8(10,11)12;1-5-2-3-6(8)4-7(5)9(10)11;;/h2-8H,1H3,(H,19,21);2-8H,19H2,1H3,(H,20,21);1-4H;2-4H,8H2,1H3;1H4;
InChIKeyQZCQCBGVHRNKHS-UHFFFAOYSA-N
XLogP12.85
TPSA213.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.11
LogP ≤ 512.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965
4-amino-2-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 107793705
N-(3-amino-4-methylphenyl)-3-hydroxy-5-(trifluoromethyl)benzamide
CID 143654172
N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid
CID 162621852
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59458519
3-(methanesulfonamido)-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265881
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 166392213
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368

Frequently Asked Questions

What is the IUPAC name of CID 161041237?
The IUPAC name of CID 161041237 (CID 161041237) is not available.
What is the SMILES notation for CID 161041237?
The canonical SMILES for CID 161041237 is C.Cc1ccc(N)cc1[N+](=O)[O-].Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].O=C(Cl)c1cccc(C(F)(F)F)c1.[B].
What is the InChIKey of CID 161041237?
The InChIKey is QZCQCBGVHRNKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3.C15H13F3N2O.C8H4ClF3O.C7H8N2O2.CH4.B/c1-9-5-6-12(8-13(9)20(22)23)19-14(21)10-3-2-4-11(7-10)15(16,17)18;1-9-5-6-12(8-13(9)19)20-14(21)10-3-2-4-11(7-10)15(16,17)18;9-7(13)5-2-1-3-6(4-5)8(10,11)12;1-5-2-3-6(8)4-7(5)9(10)11;;/h2-8H,1H3,(H,19,21);2-8H,19H2,1H3,(H,20,21);1-4H;2-4H,8H2,1H3;1H4;.
What are the key properties of CID 161041237?
CID 161041237 has a molecular weight of 1006.11 g/mol, XLogP of 12.85, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161041237 is sourced from PubChem (CID 161041237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).