[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide

C25H22I3NO — CID 134909477

IUPAC[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide
SMILESC[N+](C)=C1C=CC(=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.I[I-]I
InChIInChI=1S/C25H22NO.I3/c1-26(2)23-15-13-19(14-16-23)22-17-24(20-9-5-3-6-10-20)27-25(18-22)21-11-7-4-8-12-21;1-3-2/h3-18H,1-2H3;/q+1;-1
InChIKeyYUGXHCONLDYHIC-UHFFFAOYSA-N
MW733.17 g/mol
LogP4.01
Rot. Bonds2

About [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide

[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide (PubChem CID 134909477) has the molecular formula C25H22I3NO and a molecular weight of 733.17 g/mol. Its IUPAC name is [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide.

Molecular Properties

Compound Name[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide
PubChem CID134909477
Molecular FormulaC25H22I3NO
Molecular Weight733.17 g/mol
Exact Mass732.88
IUPAC Name[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide
SMILESC[N+](C)=C1C=CC(=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.I[I-]I
InChIInChI=1S/C25H22NO.I3/c1-26(2)23-15-13-19(14-16-23)22-17-24(20-9-5-3-6-10-20)27-25(18-22)21-11-7-4-8-12-21;1-3-2/h3-18H,1-2H3;/q+1;-1
InChIKeyYUGXHCONLDYHIC-UHFFFAOYSA-N
XLogP4.01
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.17
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium tetrafluoroborate
CID 155512760
Pyrylium, 4-(4-(dimethylamino)phenyl)-2,6-diphenyl-, sulfate (1:1)
CID 113002
4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium perchlorate
CID 12278065
6-(4-Dimethylami-nostyryl)-2,4-diphenylpyrylium perchlorate
CID 13710030
Dimethyl-(4-methyl-2-phenylchromen-7-ylidene)azanium
CID 88010727
Diethyl-(4-hydroxy-2-phenylchromen-7-ylidene)azanium
CID 91276437
4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium
CID 113003
[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 145341617
[2-(4-Fluorophenyl)-4-methylchromen-7-ylidene]-dimethylazanium
CID 150327512
7-(Dimethylamino)-4-methyl-2-[4-(trifluoromethyl)phenyl]chromenylium Tetrafluoroborate
CID 153605525
Dimethyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]chromen-7-ylidene]azanium
CID 153605526
[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 154594087

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide?
The IUPAC name of [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide (CID 134909477) is [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide.
What is the SMILES notation for [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide?
The canonical SMILES for [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide is C[N+](C)=C1C=CC(=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C=C1.I[I-]I.
What is the InChIKey of [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide?
The InChIKey is YUGXHCONLDYHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NO.I3/c1-26(2)23-15-13-19(14-16-23)22-17-24(20-9-5-3-6-10-20)27-25(18-22)21-11-7-4-8-12-21;1-3-2/h3-18H,1-2H3;/q+1;-1.
What are the key properties of [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide?
[4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide has a molecular weight of 733.17 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-diphenylpyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium triiodide is sourced from PubChem (CID 134909477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).