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

C20H9Br2F5N+ — CID 177117630

IUPAC2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
SMILESC[n+]1c2ccc(Br)cc2c(-c2c(F)c(F)c(F)c(F)c2F)c2cc(Br)ccc21
InChIInChI=1S/C20H9Br2F5N/c1-28-12-4-2-8(21)6-10(12)14(11-7-9(22)3-5-13(11)28)15-16(23)18(25)20(27)19(26)17(15)24/h2-7H,1H3/q+1
InChIKeyPSMBKCRRDGXLQL-UHFFFAOYSA-N
MW518.10 g/mol
LogP6.70
Rot. Bonds1

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

2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium (PubChem CID 177117630) has the molecular formula C20H9Br2F5N+ and a molecular weight of 518.10 g/mol. Its IUPAC name is 2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium.

Molecular Properties

Compound Name2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
PubChem CID177117630
Molecular FormulaC20H9Br2F5N+
Molecular Weight518.10 g/mol
Exact Mass515.90
IUPAC Name2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
SMILESC[n+]1c2ccc(Br)cc2c(-c2c(F)c(F)c(F)c(F)c2F)c2cc(Br)ccc21
InChIInChI=1S/C20H9Br2F5N/c1-28-12-4-2-8(21)6-10(12)14(11-7-9(22)3-5-13(11)28)15-16(23)18(25)20(27)19(26)17(15)24/h2-7H,1H3/q+1
InChIKeyPSMBKCRRDGXLQL-UHFFFAOYSA-N
XLogP6.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,7-dibromo-10-methyl-9-(2,4,6-trimethylphenyl)acridin-10-ium
CID 146013141
6-bromo-1,2,3,4-tetrafluoronaphthalene
CID 59658286
7-bromo-1,2,3,4-tetrafluoro-9-(2,3,4,5,6-pentafluorophenyl)acridine
CID 56834787
6-bromo-3-ethyl-1-methylquinazoline-1,3-diium-2,4-diol
CID 78577840
6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
CID 171634620
9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium
CID 177117647
2,7-dibromo-9,10-bis(2,4,6-trimethylphenyl)anthracene
CID 122211762
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 91678559
1,4,6-tribromophthalazine
CID 162731871
1-(4-bromo-2-methylphenyl)-4-fluoro-2-methylbenzene
CID 164892527
1,2,3,4,6-pentafluoro-10-(2,3,4,5,6-pentafluorophenyl)-9-(2,3,5,6-tetrafluorophenyl)anthracene
CID 88877500
4-bromo-1,2-difluorobenzene;dihydrofluoride
CID 174492303

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium?
The IUPAC name of 2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium (CID 177117630) is 2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium.
What is the SMILES notation for 2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium?
The canonical SMILES for 2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium is C[n+]1c2ccc(Br)cc2c(-c2c(F)c(F)c(F)c(F)c2F)c2cc(Br)ccc21.
What is the InChIKey of 2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium?
The InChIKey is PSMBKCRRDGXLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Br2F5N/c1-28-12-4-2-8(21)6-10(12)14(11-7-9(22)3-5-13(11)28)15-16(23)18(25)20(27)19(26)17(15)24/h2-7H,1H3/q+1.
What are the key properties of 2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium?
2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium has a molecular weight of 518.10 g/mol, XLogP of 6.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-10-methyl-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium is sourced from PubChem (CID 177117630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).