(4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate

C34H46O2Se2 — CID 134911401

About (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate

(4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate (PubChem CID 134911401) has the molecular formula C34H46O2Se2 and a molecular weight of 644.66 g/mol. Its IUPAC name is (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate
• PubChem CID: 134911401
• Molecular Formula: C34H46O2Se2
• Molecular Weight: 644.66 g/mol
• Exact Mass: 646.18
• IUPAC Name: (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate
• SMILES: CC(=C1C=C(C(C)(C)C)[Se]C(C(C)(C)C)=C1)C1=C([O-])/C(=C(/C)c2cc(C(C)(C)C)[se+]c(C(C)(C)C)c2)C1=O
• InChI: InChI=1S/C34H46O2Se2/c1-19(21-15-23(31(3,4)5)37-24(16-21)32(6,7)8)27-29(35)28(30(27)36)20(2)22-17-25(33(9,10)11)38-26(18-22)34(12,13)14/h15-18H,1-14H3
• InChIKey: FIZYGBWRBYARJM-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 40.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.66
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate (CID 134911401) is (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate is CC(=C1C=C(C(C)(C)C)[Se]C(C(C)(C)C)=C1)C1=C([O-])/C(=C(/C)c2cc(C(C)(C)C)[se+]c(C(C)(C)C)c2)C1=O.

What is the InChIKey of (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate?

The InChIKey is FIZYGBWRBYARJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O2Se2/c1-19(21-15-23(31(3,4)5)37-24(16-21)32(6,7)8)27-29(35)28(30(27)36)20(2)22-17-25(33(9,10)11)38-26(18-22)34(12,13)14/h15-18H,1-14H3.

What are the key properties of (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate?

(4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate has a molecular weight of 644.66 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[1-(2,6-ditert-butylselenopyran-1-ium-4-yl)ethylidene]-2-[1-(2,6-ditert-butylselenopyran-4-ylidene)ethyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 134911401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).