(5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate

C33H42O3Se2 — CID 10556151

IUPAC(5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
SMILESCC(C)(C)C1=CC(=CC2=C([O-])/C(=C/c3cc(C(C)(C)C)[se+]c(C(C)(C)C)c3)C(=O)C2=O)C=C(C(C)(C)C)[Se]1
InChIInChI=1S/C33H42O3Se2/c1-30(2,3)23-15-19(16-24(37-23)31(4,5)6)13-21-27(34)22(29(36)28(21)35)14-20-17-25(32(7,8)9)38-26(18-20)33(10,11)12/h13-18H,1-12H3
InChIKeySZFIAKHNCDGALE-UHFFFAOYSA-N
MW644.62 g/mol
LogP6.27
Rot. Bonds2

About (5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate

(5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate (PubChem CID 10556151) has the molecular formula C33H42O3Se2 and a molecular weight of 644.62 g/mol. Its IUPAC name is (5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate.

Molecular Properties

Compound Name(5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
PubChem CID10556151
Molecular FormulaC33H42O3Se2
Molecular Weight644.62 g/mol
Exact Mass646.15
IUPAC Name(5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
SMILESCC(C)(C)C1=CC(=CC2=C([O-])/C(=C/c3cc(C(C)(C)C)[se+]c(C(C)(C)C)c3)C(=O)C2=O)C=C(C(C)(C)C)[Se]1
InChIInChI=1S/C33H42O3Se2/c1-30(2,3)23-15-19(16-24(37-23)31(4,5)6)13-21-27(34)22(29(36)28(21)35)14-20-17-25(32(7,8)9)38-26(18-20)33(10,11)12/h13-18H,1-12H3
InChIKeySZFIAKHNCDGALE-UHFFFAOYSA-N
XLogP6.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 (5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?
The IUPAC name of (5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate (CID 10556151) is (5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate.
What is the SMILES notation for (5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?
The canonical SMILES for (5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate is CC(C)(C)C1=CC(=CC2=C([O-])/C(=C/c3cc(C(C)(C)C)[se+]c(C(C)(C)C)c3)C(=O)C2=O)C=C(C(C)(C)C)[Se]1.
What is the InChIKey of (5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?
The InChIKey is SZFIAKHNCDGALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O3Se2/c1-30(2,3)23-15-19(16-24(37-23)31(4,5)6)13-21-27(34)22(29(36)28(21)35)14-20-17-25(32(7,8)9)38-26(18-20)33(10,11)12/h13-18H,1-12H3.
What are the key properties of (5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?
(5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate has a molecular weight of 644.62 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,6-ditert-butylselenopyran-1-ium-4-yl)methylidene]-2-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 10556151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).