2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium

C37H23Cl4O2+ — CID 137292667

IUPAC2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium
SMILESClc1ccc(C2=C/C(=C\C=C\c3cc(-c4ccc(Cl)cc4)cc(-c4ccc(Cl)cc4)[o+]3)OC(c3ccc(Cl)cc3)=C2)cc1
InChIInChI=1S/C37H23Cl4O2/c38-30-12-4-24(5-13-30)28-20-34(42-36(22-28)26-8-16-32(40)17-9-26)2-1-3-35-21-29(25-6-14-31(39)15-7-25)23-37(43-35)27-10-18-33(41)19-11-27/h1-23H/q+1
InChIKeyXWECZQQGAKCUSF-UHFFFAOYSA-N
MW641.40 g/mol
LogP12.56
Rot. Bonds6

About 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium

2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium (PubChem CID 137292667) has the molecular formula C37H23Cl4O2+ and a molecular weight of 641.40 g/mol. Its IUPAC name is 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium.

Molecular Properties

Compound Name2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium
PubChem CID137292667
Molecular FormulaC37H23Cl4O2+
Molecular Weight641.40 g/mol
Exact Mass639.04
IUPAC Name2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium
SMILESClc1ccc(C2=C/C(=C\C=C\c3cc(-c4ccc(Cl)cc4)cc(-c4ccc(Cl)cc4)[o+]3)OC(c3ccc(Cl)cc3)=C2)cc1
InChIInChI=1S/C37H23Cl4O2/c38-30-12-4-24(5-13-30)28-20-34(42-36(22-28)26-8-16-32(40)17-9-26)2-1-3-35-21-29(25-6-14-31(39)15-7-25)23-37(43-35)27-10-18-33(41)19-11-27/h1-23H/q+1
InChIKeyXWECZQQGAKCUSF-UHFFFAOYSA-N
XLogP12.56
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.40
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium
CID 137292668
4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate
CID 139796304
2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate
CID 137192754
2-[2-(4,6-diphenylpyrylium-2-yl)ethenyl]phenol
CID 4109867
[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 154594236
[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 155517305
(3Z)-5-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]furan-2-one
CID 177426149
2,4,6-tris(4-methylphenyl)pyrylium
CID 3723959
1-chloro-4-(4-chlorophenyl)benzene;ruthenium
CID 159976594
2,4,6-tris(4-bromophenyl)pyrylium
CID 11365661
(2Z)-7-chloro-2-ethylidene-4-(4-fluorophenyl)chromene
CID 70902384
4-[(E)-2-[4-(4,6-diphenylpyrylium-2-yl)phenyl]ethenyl]phenol
CID 6033287

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium?
The IUPAC name of 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium (CID 137292667) is 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium.
What is the SMILES notation for 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium?
The canonical SMILES for 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium is Clc1ccc(C2=C/C(=C\C=C\c3cc(-c4ccc(Cl)cc4)cc(-c4ccc(Cl)cc4)[o+]3)OC(c3ccc(Cl)cc3)=C2)cc1.
What is the InChIKey of 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium?
The InChIKey is XWECZQQGAKCUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23Cl4O2/c38-30-12-4-24(5-13-30)28-20-34(42-36(22-28)26-8-16-32(40)17-9-26)2-1-3-35-21-29(25-6-14-31(39)15-7-25)23-37(43-35)27-10-18-33(41)19-11-27/h1-23H/q+1.
What are the key properties of 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium?
2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium has a molecular weight of 641.40 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3E)-3-[4,6-bis(4-chlorophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-chlorophenyl)pyrylium is sourced from PubChem (CID 137292667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).