(3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate

C34H26ClNO5 — CID 134911317

IUPAC(3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate
SMILESC[N+]1=C/C(=C(/C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)c2ccccc2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C34H26NO.ClHO4/c1-35-24-31(29-19-11-12-20-32(29)35)30(26-13-5-2-6-14-26)21-25-22-33(27-15-7-3-8-16-27)36-34(23-25)28-17-9-4-10-18-28;2-1(3,4)5/h2-24H,1H3;(H,2,3,4,5)/q+1;/p-1/b31-30+;
InChIKeyJCFKJGVCKGJISW-FJISBNMDSA-M
MW564.04 g/mol
LogP3.24
Rot. Bonds4

About (3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate

(3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate (PubChem CID 134911317) has the molecular formula C34H26ClNO5 and a molecular weight of 564.04 g/mol. Its IUPAC name is (3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate.

Molecular Properties

Compound Name(3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate
PubChem CID134911317
Molecular FormulaC34H26ClNO5
Molecular Weight564.04 g/mol
Exact Mass563.15
IUPAC Name(3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate
SMILESC[N+]1=C/C(=C(/C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)c2ccccc2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C34H26NO.ClHO4/c1-35-24-31(29-19-11-12-20-32(29)35)30(26-13-5-2-6-14-26)21-25-22-33(27-15-7-3-8-16-27)36-34(23-25)28-17-9-4-10-18-28;2-1(3,4)5/h2-24H,1H3;(H,2,3,4,5)/q+1;/p-1/b31-30+;
InChIKeyJCFKJGVCKGJISW-FJISBNMDSA-M
XLogP3.24
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.04
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate
CID 74042276
[2-(2,6-diphenylpyran-4-ylidene)-1-methoxyethylidene]tungsten
CID 11786839
(3Z)-1-methyl-3-(4-methylchromen-2-ylidene)indol-1-ium perchlorate
CID 45046440
2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate
CID 137192754
4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate
CID 139796304
3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium
CID 154040769
benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate
CID 171154862
4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate
CID 88753999
1-ethyl-4-(2-phenylphenyl)benzene;sulfane
CID 160558702
(2E)-1,2-diphenyl-2-(2-phenylchromen-4-ylidene)ethanone
CID 134868144
2-[4-acetyl-2-benzoyl-3-[(2,6-diphenylpyran-4-ylidene)methyl]cyclopenta-2,4-dien-1-yl]-1-phenylethanone
CID 101174286
4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate
CID 173460835

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate?
The IUPAC name of (3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate (CID 134911317) is (3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate.
What is the SMILES notation for (3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate?
The canonical SMILES for (3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate is C[N+]1=C/C(=C(/C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)c2ccccc2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate?
The InChIKey is JCFKJGVCKGJISW-FJISBNMDSA-M. The full InChI is InChI=1S/C34H26NO.ClHO4/c1-35-24-31(29-19-11-12-20-32(29)35)30(26-13-5-2-6-14-26)21-25-22-33(27-15-7-3-8-16-27)36-34(23-25)28-17-9-4-10-18-28;2-1(3,4)5/h2-24H,1H3;(H,2,3,4,5)/q+1;/p-1/b31-30+;.
What are the key properties of (3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate?
(3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate has a molecular weight of 564.04 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate is sourced from PubChem (CID 134911317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).