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

C36H31Br4O4+ — CID 58741832

About 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

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 (PubChem CID 58741832) has the molecular formula C36H31Br4O4+ and a molecular weight of 847.26 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58741832
• Molecular Formula: C36H31Br4O4+
• Molecular Weight: 847.26 g/mol
• Exact Mass: 842.90
• IUPAC Name: 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
• SMILES: CC(C)(C)C1=CC(=CC2=C(O)C(=Cc3cc(-c4ccc(Br)c(Br)c4)[o+]c(C(C)(C)C)c3)C2=O)C=C(c2ccc(Br)c(Br)c2)O1
• InChI: InChI=1S/C36H30Br4O4/c1-35(2,3)31-15-19(13-29(43-31)21-7-9-25(37)27(39)17-21)11-23-33(41)24(34(23)42)12-20-14-30(44-32(16-20)36(4,5)6)22-8-10-26(38)28(40)18-22/h7-18H,1-6H3/p+1
• InChIKey: HFYAHOZVRKNYGR-UHFFFAOYSA-O
• XLogP: 12.28
• TPSA: 57.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.26
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)C1=CC(=CC2=C(O)C(=Cc3cc(-c4ccc(Br)c(Br)c4)[o+]c(C(C)(C)C)c3)C2=O)C=C(c2ccc(Br)c(Br)c2)O1.

What is the InChIKey of 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?

The InChIKey is HFYAHOZVRKNYGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H30Br4O4/c1-35(2,3)31-15-19(13-29(43-31)21-7-9-25(37)27(39)17-21)11-23-33(41)24(34(23)42)12-20-14-30(44-32(16-20)36(4,5)6)22-8-10-26(38)28(40)18-22/h7-18H,1-6H3/p+1.

What are the key properties of 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?

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 has a molecular weight of 847.26 g/mol, XLogP of 12.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58741832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).