[4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C27H27N2O+ — CID 13350773

IUPAC[4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(C2=CC(c3ccccc3)=CC(=C3C=CC(=[N+](C)C)C=C3)O2)cc1
InChIInChI=1S/C27H27N2O/c1-28(2)24-14-10-21(11-15-24)26-18-23(20-8-6-5-7-9-20)19-27(30-26)22-12-16-25(17-13-22)29(3)4/h5-19H,1-4H3/q+1
InChIKeyDSNFKUJBPBXQDY-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.30
Rot. Bonds3

About [4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 13350773) has the molecular formula C27H27N2O+ and a molecular weight of 395.53 g/mol. Its IUPAC name is [4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID13350773
Molecular FormulaC27H27N2O+
Molecular Weight395.53 g/mol
Exact Mass395.21
IUPAC Name[4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(C2=CC(c3ccccc3)=CC(=C3C=CC(=[N+](C)C)C=C3)O2)cc1
InChIInChI=1S/C27H27N2O/c1-28(2)24-14-10-21(11-15-24)26-18-23(20-8-6-5-7-9-20)19-27(30-26)22-12-16-25(17-13-22)29(3)4/h5-19H,1-4H3/q+1
InChIKeyDSNFKUJBPBXQDY-UHFFFAOYSA-N
XLogP5.30
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 13350773) is [4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CN(C)c1ccc(C2=CC(c3ccccc3)=CC(=C3C=CC(=[N+](C)C)C=C3)O2)cc1.
What is the InChIKey of [4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is DSNFKUJBPBXQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2O/c1-28(2)24-14-10-21(11-15-24)26-18-23(20-8-6-5-7-9-20)19-27(30-26)22-12-16-25(17-13-22)29(3)4/h5-19H,1-4H3/q+1.
What are the key properties of [4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 395.53 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(dimethylamino)phenyl]-4-phenylpyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 13350773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).