4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C35H41O4S+ — CID 58741846

About 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 58741846) has the molecular formula C35H41O4S+ and a molecular weight of 557.78 g/mol. Its IUPAC name is 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 58741846
• Molecular Formula: C35H41O4S+
• Molecular Weight: 557.78 g/mol
• Exact Mass: 557.27
• IUPAC Name: 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
• SMILES: COc1ccc(-c2cc(C=C3C(=O)C(C=C4C=C(C(C)(C)C)SC(C(C)(C)C)=C4)=C3O)cc(C(C)(C)C)[o+]2)cc1
• InChI: InChI=1S/C35H40O4S/c1-33(2,3)28-18-21(17-27(39-28)23-11-13-24(38-10)14-12-23)15-25-31(36)26(32(25)37)16-22-19-29(34(4,5)6)40-30(20-22)35(7,8)9/h11-20H,1-10H3/p+1
• InChIKey: YPGYOUMEGIOODW-UHFFFAOYSA-O
• XLogP: 9.85
• TPSA: 57.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.78
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 58741846) is 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is COc1ccc(-c2cc(C=C3C(=O)C(C=C4C=C(C(C)(C)C)SC(C(C)(C)C)=C4)=C3O)cc(C(C)(C)C)[o+]2)cc1.

What is the InChIKey of 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is YPGYOUMEGIOODW-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H40O4S/c1-33(2,3)28-18-21(17-27(39-28)23-11-13-24(38-10)14-12-23)15-25-31(36)26(32(25)37)16-22-19-29(34(4,5)6)40-30(20-22)35(7,8)9/h11-20H,1-10H3/p+1.

What are the key properties of 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?

4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 557.78 g/mol, XLogP of 9.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 58741846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).