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

C31H30NO+ — CID 54475414

IUPAC[4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCCC(C=CC=C1C=CC(=[N+](C)C)C=C1)=C1C=C(c2ccccc2)C=C(c2ccccc2)O1
InChIInChI=1S/C31H30NO/c1-4-25(17-11-12-24-18-20-29(21-19-24)32(2)3)30-22-28(26-13-7-5-8-14-26)23-31(33-30)27-15-9-6-10-16-27/h5-23H,4H2,1-3H3/q+1
InChIKeyXLFOQOHMHJAKOV-UHFFFAOYSA-N
MW432.59 g/mol
LogP7.13
Rot. Bonds5

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

[4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 54475414) has the molecular formula C31H30NO+ and a molecular weight of 432.59 g/mol. Its IUPAC name is [4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID54475414
Molecular FormulaC31H30NO+
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name[4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCCC(C=CC=C1C=CC(=[N+](C)C)C=C1)=C1C=C(c2ccccc2)C=C(c2ccccc2)O1
InChIInChI=1S/C31H30NO/c1-4-25(17-11-12-24-18-20-29(21-19-24)32(2)3)30-22-28(26-13-7-5-8-14-26)23-31(33-30)27-15-9-6-10-16-27/h5-23H,4H2,1-3H3/q+1
InChIKeyXLFOQOHMHJAKOV-UHFFFAOYSA-N
XLogP7.13
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 54475414) is [4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CCC(C=CC=C1C=CC(=[N+](C)C)C=C1)=C1C=C(c2ccccc2)C=C(c2ccccc2)O1.
What is the InChIKey of [4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is XLFOQOHMHJAKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO/c1-4-25(17-11-12-24-18-20-29(21-19-24)32(2)3)30-22-28(26-13-7-5-8-14-26)23-31(33-30)27-15-9-6-10-16-27/h5-23H,4H2,1-3H3/q+1.
What are the key properties of [4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 432.59 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4,6-diphenylpyran-2-ylidene)hex-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 54475414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).