2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate

C42H28I2O4 — CID 58725899

IUPAC2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCc1ccccc1C1=CC(=CC2=C([O-])C(=Cc3cc(-c4ccc(I)cc4)[o+]c(-c4ccccc4C)c3)C2=O)C=C(c2ccc(I)cc2)O1
InChIInChI=1S/C42H28I2O4/c1-25-7-3-5-9-33(25)39-23-27(21-37(47-39)29-11-15-31(43)16-12-29)19-35-41(45)36(42(35)46)20-28-22-38(30-13-17-32(44)18-14-30)48-40(24-28)34-10-6-4-8-26(34)2/h3-24H,1-2H3
InChIKeyUUYBWZIORDUUGE-UHFFFAOYSA-N
MW850.49 g/mol
LogP10.34
Rot. Bonds6

About 2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate

2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate (PubChem CID 58725899) has the molecular formula C42H28I2O4 and a molecular weight of 850.49 g/mol. Its IUPAC name is 2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
PubChem CID58725899
Molecular FormulaC42H28I2O4
Molecular Weight850.49 g/mol
Exact Mass850.01
IUPAC Name2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCc1ccccc1C1=CC(=CC2=C([O-])C(=Cc3cc(-c4ccc(I)cc4)[o+]c(-c4ccccc4C)c3)C2=O)C=C(c2ccc(I)cc2)O1
InChIInChI=1S/C42H28I2O4/c1-25-7-3-5-9-33(25)39-23-27(21-37(47-39)29-11-15-31(43)16-12-29)19-35-41(45)36(42(35)46)20-28-22-38(30-13-17-32(44)18-14-30)48-40(24-28)34-10-6-4-8-26(34)2/h3-24H,1-2H3
InChIKeyUUYBWZIORDUUGE-UHFFFAOYSA-N
XLogP10.34
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.49
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140670475
2-[[2-(3,5-ditert-butyl-4-methoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-4-[[2-(3,5-ditert-butyl-4-methoxyphenyl)-6-phenylpyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 58725832
(4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 163540142
(4Z)-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyran-4-ylidene]methyl]-4-[[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 177404398
2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate
CID 137192754
2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 58741839
(4E)-4-[(4-iodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 20834643
2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium
CID 135819073
2-[(2-tert-butyl-6-pyridin-2-ylpyran-4-ylidene)methyl]-4-[(3,5-ditert-butylphenyl)methylidene]-3-oxocyclobuten-1-olate
CID 59776191
2-[1-[2,6-bis(4-methylphenyl)pyran-4-ylidene]prop-2-enyl]-4-[1-[2,6-bis(4-methylphenyl)pyrylium-4-yl]propylidene]-3-oxocyclobuten-1-olate;4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-2-[[2-(3,5-dimethoxyphenyl)-6-(4-fluorophenyl)pyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate;4-[[1-(2-carboxyethyl)-3-hydroxypyridin-1-ium-4-yl]methylidene]-2-[(1E)-1-[2-(2-chlorophenyl)-6-phenylpyran-4-ylidene]ethyl]-3-oxocyclobuten-1-olate;4-[(2,6-diphenylpyrylium-4-yl)methylidene]-2-[(Z)-[2-(2-methylphenyl)-6-phenylpyran-4-ylidene]-phenylmethyl]-3-oxocyclobuten-1-olate;(4E)-2-[(1Z)-1-[2-(4-methylphenyl)-6-phenylpyran-4-ylidene]ethyl]-4-[1-[2-(4-methylphenyl)-6-phenylpyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate
CID 162246843
(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 22942793
4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate
CID 139796304

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate (CID 58725899) is 2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate is Cc1ccccc1C1=CC(=CC2=C([O-])C(=Cc3cc(-c4ccc(I)cc4)[o+]c(-c4ccccc4C)c3)C2=O)C=C(c2ccc(I)cc2)O1.
What is the InChIKey of 2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is UUYBWZIORDUUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28I2O4/c1-25-7-3-5-9-33(25)39-23-27(21-37(47-39)29-11-15-31(43)16-12-29)19-35-41(45)36(42(35)46)20-28-22-38(30-13-17-32(44)18-14-30)48-40(24-28)34-10-6-4-8-26(34)2/h3-24H,1-2H3.
What are the key properties of 2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?
2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 850.49 g/mol, XLogP of 10.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 58725899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).