10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium

C20H9F5N3O4+ — CID 177117652

IUPAC10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
SMILESC[n+]1c2ccc([N+](=O)[O-])cc2c(-c2c(F)c(F)c(F)c(F)c2F)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H9F5N3O4/c1-26-12-4-2-8(27(29)30)6-10(12)14(11-7-9(28(31)32)3-5-13(11)26)15-16(21)18(23)20(25)19(24)17(15)22/h2-7H,1H3/q+1
InChIKeyLTOCELAMBCOMQA-UHFFFAOYSA-N
MW450.30 g/mol
LogP5.00
Rot. Bonds3

About 10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium

10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium (PubChem CID 177117652) has the molecular formula C20H9F5N3O4+ and a molecular weight of 450.30 g/mol. Its IUPAC name is 10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium.

Molecular Properties

Compound Name10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
PubChem CID177117652
Molecular FormulaC20H9F5N3O4+
Molecular Weight450.30 g/mol
Exact Mass450.05
IUPAC Name10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
SMILESC[n+]1c2ccc([N+](=O)[O-])cc2c(-c2c(F)c(F)c(F)c(F)c2F)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H9F5N3O4/c1-26-12-4-2-8(27(29)30)6-10(12)14(11-7-9(28(31)32)3-5-13(11)26)15-16(21)18(23)20(25)19(24)17(15)22/h2-7H,1H3/q+1
InChIKeyLTOCELAMBCOMQA-UHFFFAOYSA-N
XLogP5.00
TPSA90.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
CID 164677656
10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
CID 164611367
1,2,3-trimethyl-5-nitrobenzimidazol-1-ium
CID 101101560
2,3-difluoro-5-nitro-1H-indole
CID 100933686
2,3-difluoro-5-nitro-1-benzothiophene
CID 131059843
2,4,7-trinitro-N-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]fluoren-9-imine
CID 22899739
5-fluoro-18-nitrohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene
CID 102487100
2-fluoro-7-nitronaphthalen-1-ol
CID 169489335
3-fluoro-7-nitrodibenzothiophene
CID 54152265
2,6-difluoro-4-nitro-1-oxidopyridin-1-ium
CID 102148866
9-methoxy-3,6-dinitrocarbazole
CID 155908521
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390

Frequently Asked Questions

What is the IUPAC name of 10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium?
The IUPAC name of 10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium (CID 177117652) is 10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium.
What is the SMILES notation for 10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium?
The canonical SMILES for 10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium is C[n+]1c2ccc([N+](=O)[O-])cc2c(-c2c(F)c(F)c(F)c(F)c2F)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium?
The InChIKey is LTOCELAMBCOMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F5N3O4/c1-26-12-4-2-8(27(29)30)6-10(12)14(11-7-9(28(31)32)3-5-13(11)26)15-16(21)18(23)20(25)19(24)17(15)22/h2-7H,1H3/q+1.
What are the key properties of 10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium?
10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium has a molecular weight of 450.30 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium is sourced from PubChem (CID 177117652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).