3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium

C25H17F3N+ — CID 158155661

IUPAC3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
SMILESFC(F)(F)c1ccc(C(C2=CCc3ccccc32)=C2C=[NH+]c3ccccc32)cc1
InChIInChI=1S/C25H16F3N/c26-25(27,28)18-12-9-17(10-13-18)24(21-14-11-16-5-1-2-6-19(16)21)22-15-29-23-8-4-3-7-20(22)23/h1-10,12-15H,11H2/p+1
InChIKeyRJJYXJLOMNHWAH-UHFFFAOYSA-O
MW388.41 g/mol
LogP5.05
Rot. Bonds2

About 3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium

3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium (PubChem CID 158155661) has the molecular formula C25H17F3N+ and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium.

Molecular Properties

Compound Name3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
PubChem CID158155661
Molecular FormulaC25H17F3N+
Molecular Weight388.41 g/mol
Exact Mass388.13
IUPAC Name3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
SMILESFC(F)(F)c1ccc(C(C2=CCc3ccccc32)=C2C=[NH+]c3ccccc32)cc1
InChIInChI=1S/C25H16F3N/c26-25(27,28)18-12-9-17(10-13-18)24(21-14-11-16-5-1-2-6-19(16)21)22-15-29-23-8-4-3-7-20(22)23/h1-10,12-15H,11H2/p+1
InChIKeyRJJYXJLOMNHWAH-UHFFFAOYSA-O
XLogP5.05
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(trifluoromethyl)phenyl]-1H-indene
CID 90234386
5-fluoro-3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium
CID 169425143
CID 101352816
CID 101352816
2,3-dihydro-1H-inden-2-yl-[4-(trifluoromethyl)phenyl]methanone
CID 65406837
3-trityl-1H-indene
CID 15667992
2-[4-(trifluoromethyl)phenyl]phenol
CID 11230142
1-[cyclopenta-2,4-dien-1-ylidene-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
CID 87195760
1-(1-phenylethenyl)-4-(trifluoromethyl)benzene
CID 10634268
1-(3H-inden-1-yl)-N-[3-(trifluoromethyl)phenyl]methanimine
CID 159650311
(2S)-2-chloro-1-(3H-inden-1-yl)propan-1-one
CID 158477744
1-phenyl-9H-fluorene;4-(trifluoromethyl)benzenesulfonic acid
CID 158777181
[2-[4-(trifluoromethyl)phenyl]phenyl]phosphane
CID 138671682

Frequently Asked Questions

What is the IUPAC name of 3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium?
The IUPAC name of 3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium (CID 158155661) is 3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium.
What is the SMILES notation for 3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium?
The canonical SMILES for 3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium is FC(F)(F)c1ccc(C(C2=CCc3ccccc32)=C2C=[NH+]c3ccccc32)cc1.
What is the InChIKey of 3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium?
The InChIKey is RJJYXJLOMNHWAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H16F3N/c26-25(27,28)18-12-9-17(10-13-18)24(21-14-11-16-5-1-2-6-19(16)21)22-15-29-23-8-4-3-7-20(22)23/h1-10,12-15H,11H2/p+1.
What are the key properties of 3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium?
3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium has a molecular weight of 388.41 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3H-inden-1-yl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-ium is sourced from PubChem (CID 158155661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).