(3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate

C17H16BF4N — CID 139094402

IUPAC(3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate
SMILESCc1ccc(/C=C2\C=[N+](C)c3ccccc32)cc1.F[B-](F)(F)F
InChIInChI=1S/C17H16N.BF4/c1-13-7-9-14(10-8-13)11-15-12-18(2)17-6-4-3-5-16(15)17;2-1(3,4)5/h3-12H,1-2H3;/q+1;-1/b15-11+;
InChIKeyCFXAGMHSYQIZKH-KRWCAOSLSA-N
MW321.13 g/mol
LogP5.19
Rot. Bonds1

About (3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate

(3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate (PubChem CID 139094402) has the molecular formula C17H16BF4N and a molecular weight of 321.13 g/mol. Its IUPAC name is (3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name(3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate
PubChem CID139094402
Molecular FormulaC17H16BF4N
Molecular Weight321.13 g/mol
Exact Mass321.13
IUPAC Name(3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate
SMILESCc1ccc(/C=C2\C=[N+](C)c3ccccc32)cc1.F[B-](F)(F)F
InChIInChI=1S/C17H16N.BF4/c1-13-7-9-14(10-8-13)11-15-12-18(2)17-6-4-3-5-16(15)17;2-1(3,4)5/h3-12H,1-2H3;/q+1;-1/b15-11+;
InChIKeyCFXAGMHSYQIZKH-KRWCAOSLSA-N
XLogP5.19
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.13
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(4-methoxyphenyl)methylidene]-1-methylindol-1-ium tetrafluoroborate
CID 139094403
(1E)-1-[(4-methylphenyl)methylidene]-3-phenylindene
CID 138968051
3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium
CID 154040769
1,3-bis[(4-methylphenyl)methylidene]-2,2-diphenylindene
CID 59935177
1-methyl-4-[(2-methylcyclopropylidene)methyl]benzene
CID 57279235
(1E)-1-[(4-methylphenyl)methylidene]-3,4-dihydronaphthalen-2-one
CID 10879469
1-[(E)-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]methyl]-4-methylbenzene
CID 145232469
2-methyl-3-[(E)-2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
CID 11726195
2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
CID 73074873
(9Z)-1,3-difluoro-9-[(4-methylphenyl)methylidene]fluorene
CID 177462584
bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate
CID 23133245
trifluoro-[2-(4-methylphenyl)ethenyl]boranuide
CID 71433838

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate?
The IUPAC name of (3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate (CID 139094402) is (3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate.
What is the SMILES notation for (3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate?
The canonical SMILES for (3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate is Cc1ccc(/C=C2\C=[N+](C)c3ccccc32)cc1.F[B-](F)(F)F.
What is the InChIKey of (3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate?
The InChIKey is CFXAGMHSYQIZKH-KRWCAOSLSA-N. The full InChI is InChI=1S/C17H16N.BF4/c1-13-7-9-14(10-8-13)11-15-12-18(2)17-6-4-3-5-16(15)17;2-1(3,4)5/h3-12H,1-2H3;/q+1;-1/b15-11+;.
What are the key properties of (3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate?
(3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate has a molecular weight of 321.13 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-methyl-3-[(4-methylphenyl)methylidene]indol-1-ium tetrafluoroborate is sourced from PubChem (CID 139094402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).