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

C58H63O6+ — CID 58725832

About 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

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 (PubChem CID 58725832) has the molecular formula C58H63O6+ and a molecular weight of 856.14 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58725832
• Molecular Formula: C58H63O6+
• Molecular Weight: 856.14 g/mol
• Exact Mass: 855.46
• IUPAC Name: 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
• SMILES: COc1c(C(C)(C)C)cc(C2=CC(=CC3=C(O)C(=Cc4cc(-c5ccccc5)[o+]c(-c5cc(C(C)(C)C)c(OC)c(C(C)(C)C)c5)c4)C3=O)C=C(c3ccccc3)O2)cc1C(C)(C)C
• InChI: InChI=1S/C58H62O6/c1-55(2,3)43-31-39(32-44(53(43)61-13)56(4,5)6)49-29-35(27-47(63-49)37-21-17-15-18-22-37)25-41-51(59)42(52(41)60)26-36-28-48(38-23-19-16-20-24-38)64-50(30-36)40-33-45(57(7,8)9)54(62-14)46(34-40)58(10,11)12/h15-34H,1-14H3/p+1
• InChIKey: LOSOSZMLFUHOTG-UHFFFAOYSA-O
• XLogP: 14.92
• TPSA: 76.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.14
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1c(C(C)(C)C)cc(C2=CC(=CC3=C(O)C(=Cc4cc(-c5ccccc5)[o+]c(-c5cc(C(C)(C)C)c(OC)c(C(C)(C)C)c5)c4)C3=O)C=C(c3ccccc3)O2)cc1C(C)(C)C.

What is the InChIKey of 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?

The InChIKey is LOSOSZMLFUHOTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H62O6/c1-55(2,3)43-31-39(32-44(53(43)61-13)56(4,5)6)49-29-35(27-47(63-49)37-21-17-15-18-22-37)25-41-51(59)42(52(41)60)26-36-28-48(38-23-19-16-20-24-38)64-50(30-36)40-33-45(57(7,8)9)54(62-14)46(34-40)58(10,11)12/h15-34H,1-14H3/p+1.

What are the key properties of 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?

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 has a molecular weight of 856.14 g/mol, XLogP of 14.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58725832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).