4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate

C32H42O2Se2 — CID 101030881

IUPAC4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCC(C)(C)C1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[se+]c(C(C)(C)C)c3)C2=O)C=C(C(C)(C)C)[Se]1
InChIInChI=1S/C32H42O2Se2/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18H,1-12H3
InChIKeyBGTPHSAVKNWGGF-UHFFFAOYSA-N
MW616.61 g/mol
LogP6.70
Rot. Bonds2

About 4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate

4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 101030881) has the molecular formula C32H42O2Se2 and a molecular weight of 616.61 g/mol. Its IUPAC name is 4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID101030881
Molecular FormulaC32H42O2Se2
Molecular Weight616.61 g/mol
Exact Mass618.15
IUPAC Name4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCC(C)(C)C1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[se+]c(C(C)(C)C)c3)C2=O)C=C(C(C)(C)C)[Se]1
InChIInChI=1S/C32H42O2Se2/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18H,1-12H3
InChIKeyBGTPHSAVKNWGGF-UHFFFAOYSA-N
XLogP6.70
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 101030881) is 4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate is CC(C)(C)C1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[se+]c(C(C)(C)C)c3)C2=O)C=C(C(C)(C)C)[Se]1.
What is the InChIKey of 4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is BGTPHSAVKNWGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O2Se2/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18H,1-12H3.
What are the key properties of 4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate?
4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 616.61 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 101030881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).