CID 167552958

C52H38F5N16O10+ — CID 167552958

IUPAC—
SMILESCc1c(F)ccc([N+](=O)[O-])c1F.Cc1c(F)ccc([N+](=O)[O-])c1OC1=CC2=N[C+]=NN2C=C1.Cc1c(Oc2ccn3ncnc3c2)ccc(N)c1F.Cc1c(Oc2ccn3ncnc3c2)ccc([N+](=O)[O-])c1F.O=c1ccn2[nH]cnc2c1
InChIInChI=1S/C13H9FN4O3.C13H8FN4O3.C13H11FN4O.C7H5F2NO2.C6H5N3O/c1-8-11(3-2-10(13(8)14)18(19)20)21-9-4-5-17-12(6-9)15-7-16-17;1-8-10(14)2-3-11(18(19)20)13(8)21-9-4-5-17-12(6-9)15-7-16-17;1-8-11(3-2-10(15)13(8)14)19-9-4-5-18-12(6-9)16-7-17-18;1-4-5(8)2-3-6(7(4)9)10(11)12;10-5-1-2-9-6(3-5)7-4-8-9/h2-7H,1H3;2-6H,1H3;2-7H,15H2,1H3;2-3H,1H3;1-4H,(H,7,8)/q;+1;;;
InChIKeyOTAHRBPKWYMHSP-UHFFFAOYSA-N
MW1141.97 g/mol
LogP10.00
Rot. Bonds9

About CID 167552958

CID 167552958 (PubChem CID 167552958) has the molecular formula C52H38F5N16O10+ and a molecular weight of 1141.97 g/mol.

Molecular Properties

Compound NameCID 167552958
PubChem CID167552958
Molecular FormulaC52H38F5N16O10+
Molecular Weight1141.97 g/mol
Exact Mass1141.29
IUPAC Name—
SMILESCc1c(F)ccc([N+](=O)[O-])c1F.Cc1c(F)ccc([N+](=O)[O-])c1OC1=CC2=N[C+]=NN2C=C1.Cc1c(Oc2ccn3ncnc3c2)ccc(N)c1F.Cc1c(Oc2ccn3ncnc3c2)ccc([N+](=O)[O-])c1F.O=c1ccn2[nH]cnc2c1
InChIInChI=1S/C13H9FN4O3.C13H8FN4O3.C13H11FN4O.C7H5F2NO2.C6H5N3O/c1-8-11(3-2-10(13(8)14)18(19)20)21-9-4-5-17-12(6-9)15-7-16-17;1-8-10(14)2-3-11(18(19)20)13(8)21-9-4-5-17-12(6-9)15-7-16-17;1-8-11(3-2-10(15)13(8)14)19-9-4-5-18-12(6-9)16-7-17-18;1-4-5(8)2-3-6(7(4)9)10(11)12;10-5-1-2-9-6(3-5)7-4-8-9/h2-7H,1H3;2-6H,1H3;2-7H,15H2,1H3;2-3H,1H3;1-4H,(H,7,8)/q;+1;;;
InChIKeyOTAHRBPKWYMHSP-UHFFFAOYSA-N
XLogP10.00
TPSA321.63 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.97
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze CID 167552958 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3-fluoro-2-methyl-6-nitrophenoxy)-[1,2,4]triazolo[1,5-a]pyridine
CID 166029242
2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)aniline
CID 146249323
4-methyl-2-nitro-5-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenol
CID 170907890
7-(3-fluoro-2-methyl-6-nitrophenoxy)-3-methylimidazo[1,2-a]pyridine
CID 166028890
7-[2-(dimethylamino)ethoxy]-N-[3-fluoro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 162432015
7-[2-(dimethylamino)ethoxy]-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 162431857
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine;ethane
CID 162431802
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-[2-(dimethylamino)ethoxy]-6-nitroquinazolin-4-amine
CID 162431884
4-(4-chloro-2-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 131877853
O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
CID 139603752
5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 169230686
7-methoxy-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 169230622

Frequently Asked Questions

What is the IUPAC name of CID 167552958?
The IUPAC name of CID 167552958 (CID 167552958) is not available.
What is the SMILES notation for CID 167552958?
The canonical SMILES for CID 167552958 is Cc1c(F)ccc([N+](=O)[O-])c1F.Cc1c(F)ccc([N+](=O)[O-])c1OC1=CC2=N[C+]=NN2C=C1.Cc1c(Oc2ccn3ncnc3c2)ccc(N)c1F.Cc1c(Oc2ccn3ncnc3c2)ccc([N+](=O)[O-])c1F.O=c1ccn2[nH]cnc2c1.
What is the InChIKey of CID 167552958?
The InChIKey is OTAHRBPKWYMHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O3.C13H8FN4O3.C13H11FN4O.C7H5F2NO2.C6H5N3O/c1-8-11(3-2-10(13(8)14)18(19)20)21-9-4-5-17-12(6-9)15-7-16-17;1-8-10(14)2-3-11(18(19)20)13(8)21-9-4-5-17-12(6-9)15-7-16-17;1-8-11(3-2-10(15)13(8)14)19-9-4-5-18-12(6-9)16-7-17-18;1-4-5(8)2-3-6(7(4)9)10(11)12;10-5-1-2-9-6(3-5)7-4-8-9/h2-7H,1H3;2-6H,1H3;2-7H,15H2,1H3;2-3H,1H3;1-4H,(H,7,8)/q;+1;;;.
What are the key properties of CID 167552958?
CID 167552958 has a molecular weight of 1141.97 g/mol, XLogP of 10.00, 9 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167552958 is sourced from PubChem (CID 167552958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).