3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium

C26H22F4N3+ — CID 167484573

IUPAC3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium
SMILESC[n+]1c2cc(N3CC(F)(F)C3)ccc2c(-c2ccccc2)c2ccc(N3CC(F)(F)C3)cc21
InChIInChI=1S/C26H22F4N3/c1-31-22-11-18(32-13-25(27,28)14-32)7-9-20(22)24(17-5-3-2-4-6-17)21-10-8-19(12-23(21)31)33-15-26(29,30)16-33/h2-12H,13-16H2,1H3/q+1
InChIKeyGIVDVGHYLXPYLN-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.40
Rot. Bonds3

About 3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium

3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium (PubChem CID 167484573) has the molecular formula C26H22F4N3+ and a molecular weight of 452.48 g/mol. Its IUPAC name is 3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium.

Molecular Properties

Compound Name3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium
PubChem CID167484573
Molecular FormulaC26H22F4N3+
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium
SMILESC[n+]1c2cc(N3CC(F)(F)C3)ccc2c(-c2ccccc2)c2ccc(N3CC(F)(F)C3)cc21
InChIInChI=1S/C26H22F4N3/c1-31-22-11-18(32-13-25(27,28)14-32)7-9-20(22)24(17-5-3-2-4-6-17)21-10-8-19(12-23(21)31)33-15-26(29,30)16-33/h2-12H,13-16H2,1H3/q+1
InChIKeyGIVDVGHYLXPYLN-UHFFFAOYSA-N
XLogP5.40
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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

N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide
CID 138492571
9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine
CID 144754130
[9-[6-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,10-diphenylanthracen-2-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-trimethylsilane
CID 123798315
1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate
CID 163206272
[9-[6-[3,6-bis(trimethylsilyl)carbazol-9-yl]-9,10-bis(4-phenylphenyl)anthracen-2-yl]-6-trimethylsilylcarbazol-3-yl]-trimethylsilane
CID 59357105
1-[9-phenyl-10-(6-phenylnaphthalen-2-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine
CID 59219481
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
1-[9-phenyl-10-(3-phenylnaphthalen-2-yl)-6-piperidin-1-ylanthracen-2-yl]piperidine
CID 59220156
3,6-bis[6-fluoro-9-(4-fluorophenyl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59307012
10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
CID 164677656
10-methyl-9-[4-(4-methylpiperazin-1-yl)phenyl]acridin-10-ium;9-[4-(4-methylpiperazin-1-yl)phenyl]-10-prop-2-enylacridin-10-ium;bromide;chloride
CID 143850456
10-(7-phenoxazin-10-yl-9,10-diphenylanthracen-2-yl)phenoxazine
CID 59220139

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium?
The IUPAC name of 3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium (CID 167484573) is 3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium.
What is the SMILES notation for 3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium?
The canonical SMILES for 3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium is C[n+]1c2cc(N3CC(F)(F)C3)ccc2c(-c2ccccc2)c2ccc(N3CC(F)(F)C3)cc21.
What is the InChIKey of 3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium?
The InChIKey is GIVDVGHYLXPYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N3/c1-31-22-11-18(32-13-25(27,28)14-32)7-9-20(22)24(17-5-3-2-4-6-17)21-10-8-19(12-23(21)31)33-15-26(29,30)16-33/h2-12H,13-16H2,1H3/q+1.
What are the key properties of 3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium?
3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium has a molecular weight of 452.48 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3,3-difluoroazetidin-1-yl)-10-methyl-9-phenylacridin-10-ium is sourced from PubChem (CID 167484573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).