2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one

C39H41O4+ — CID 58741800

About 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one

2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one (PubChem CID 58741800) has the molecular formula C39H41O4+ and a molecular weight of 573.75 g/mol. Its IUPAC name is 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one
• PubChem CID: 58741800
• Molecular Formula: C39H41O4+
• Molecular Weight: 573.75 g/mol
• Exact Mass: 573.30
• IUPAC Name: 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one
• SMILES: COC1=C(C(C)=C2C=C(c3ccccc3)OC(C(C)(C)C)=C2)C(=O)C1=C(C)c1cc(-c2ccccc2)[o+]c(C(C)(C)C)c1
• InChI: InChI=1S/C39H41O4/c1-24(28-20-30(26-16-12-10-13-17-26)42-32(22-28)38(3,4)5)34-36(40)35(37(34)41-9)25(2)29-21-31(27-18-14-11-15-19-27)43-33(23-29)39(6,7)8/h10-23H,1-9H3/q+1
• InChIKey: OBHSZKOFQQIVMI-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 46.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
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-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one?

The IUPAC name of 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one (CID 58741800) is 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one.

What is the SMILES notation for 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one?

The canonical SMILES for 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one is COC1=C(C(C)=C2C=C(c3ccccc3)OC(C(C)(C)C)=C2)C(=O)C1=C(C)c1cc(-c2ccccc2)[o+]c(C(C)(C)C)c1.

What is the InChIKey of 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one?

The InChIKey is OBHSZKOFQQIVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41O4/c1-24(28-20-30(26-16-12-10-13-17-26)42-32(22-28)38(3,4)5)34-36(40)35(37(34)41-9)25(2)29-21-31(27-18-14-11-15-19-27)43-33(23-29)39(6,7)8/h10-23H,1-9H3/q+1.

What are the key properties of 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one?

2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one has a molecular weight of 573.75 g/mol, XLogP of 10.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one is sourced from PubChem (CID 58741800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).