2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate

C54H70O4 — CID 140670475

IUPAC2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCc1ccc(C2=CC(=CC3=C([O-])C(=Cc4cc(CCCCC)[o+]c(-c5ccc(CCCCCCCC)cc5)c4)C3=O)C=C(CCCCC)O2)cc1
InChIInChI=1S/C54H70O4/c1-5-9-13-15-17-21-23-41-27-31-45(32-28-41)51-39-43(35-47(57-51)25-19-11-7-3)37-49-53(55)50(54(49)56)38-44-36-48(26-20-12-8-4)58-52(40-44)46-33-29-42(30-34-46)24-22-18-16-14-10-6-2/h27-40H,5-26H2,1-4H3
InChIKeyLAWKEGWHULDKAA-UHFFFAOYSA-N
MW783.15 g/mol
LogP14.81
Rot. Bonds26

About 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate

2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate (PubChem CID 140670475) has the molecular formula C54H70O4 and a molecular weight of 783.15 g/mol. Its IUPAC name is 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
PubChem CID140670475
Molecular FormulaC54H70O4
Molecular Weight783.15 g/mol
Exact Mass782.53
IUPAC Name2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCc1ccc(C2=CC(=CC3=C([O-])C(=Cc4cc(CCCCC)[o+]c(-c5ccc(CCCCCCCC)cc5)c4)C3=O)C=C(CCCCC)O2)cc1
InChIInChI=1S/C54H70O4/c1-5-9-13-15-17-21-23-41-27-31-45(32-28-41)51-39-43(35-47(57-51)25-19-11-7-3)37-49-53(55)50(54(49)56)38-44-36-48(26-20-12-8-4)58-52(40-44)46-33-29-42(30-34-46)24-22-18-16-14-10-6-2/h27-40H,5-26H2,1-4H3
InChIKeyLAWKEGWHULDKAA-UHFFFAOYSA-N
XLogP14.81
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.15
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

2-[(2-ethyl-6-methylpyran-4-ylidene)methyl]-4-[(2-ethyl-6-methylpyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 58741839
4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
CID 3534206
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
CID 6297754
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 22942793
1-ethenyl-2-(4-hexylphenyl)benzene
CID 173095750
cadmium(2+);bis(4-decylphenolate)
CID 101292611
potassium 4-nonylphenolate
CID 23694744
barium(2+);bis(4-undecylphenolate)
CID 101292617
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
2-[[2-tert-butyl-6-(3,4-dibromophenyl)pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 58741832
(4Z)-2-(4-butylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6277820

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate (CID 140670475) is 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate is CCCCCCCCc1ccc(C2=CC(=CC3=C([O-])C(=Cc4cc(CCCCC)[o+]c(-c5ccc(CCCCCCCC)cc5)c4)C3=O)C=C(CCCCC)O2)cc1.
What is the InChIKey of 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is LAWKEGWHULDKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70O4/c1-5-9-13-15-17-21-23-41-27-31-45(32-28-41)51-39-43(35-47(57-51)25-19-11-7-3)37-49-53(55)50(54(49)56)38-44-36-48(26-20-12-8-4)58-52(40-44)46-33-29-42(30-34-46)24-22-18-16-14-10-6-2/h27-40H,5-26H2,1-4H3.
What are the key properties of 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate?
2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 783.15 g/mol, XLogP of 14.81, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-octylphenyl)-6-pentylpyran-4-ylidene]methyl]-4-[[2-(4-octylphenyl)-6-pentylpyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 140670475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).