2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate

C176H244O10S10 — CID 157499526

About 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate

2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 157499526) has the molecular formula C176H244O10S10 and a molecular weight of 2840.55 g/mol. Its IUPAC name is 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 157499526
• Molecular Formula: C176H244O10S10
• Molecular Weight: 2840.55 g/mol
• Exact Mass: 2837.58
• IUPAC Name: 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate
• SMILES: CC(C)(C)CC1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)C2=O)C=C(CC(C)(C)C)S1.CC(C)(C)CCC1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)C2=O)C=C(CCC(C)(C)C)S1.CC(C)C1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)C2=O)C=C(C(C)C)S1.CC(C)CCC1=CC(=CC2C(=O)/C(=C\c3cc(CCC(C)C)[s+]c(CCC(C)C)c3)C2[O-])C=C(CCC(C)C)S1.CC(C)CCCC1=CC(=CC2=C([O-])/C(=C/c3cc(CCCC(C)C)[s+]c(CCCC(C)C)c3)C2=O)C=C(CCCC(C)C)S1
• InChI: InChI=1S/C40H58O2S2.C36H50O2S2.C36H52O2S2.C34H46O2S2.C30H38O2S2/c1-27(2)13-9-17-33-21-31(22-34(43-33)18-10-14-28(3)4)25-37-39(41)38(40(37)42)26-32-23-35(19-11-15-29(5)6)44-36(24-32)20-12-16-30(7)8;1-33(2,3)15-13-25-17-23(18-26(39-25)14-16-34(4,5)6)19-27-31(37)28(32(27)38)20-24-21-29(35(7,8)9)40-30(22-24)36(10,11)12;1-23(2)9-13-29-17-27(18-30(39-29)14-10-24(3)4)21-33-35(37)34(36(33)38)22-28-19-31(15-11-25(5)6)40-32(20-28)16-12-26(7)8;1-31(2,3)19-23-13-21(14-24(37-23)20-32(4,5)6)15-25-29(35)26(30(25)36)16-22-17-27(33(7,8)9)38-28(18-22)34(10,11)12;1-17(2)23-13-19(14-24(33-23)18(3)4)11-21-27(31)22(28(21)32)12-20-15-25(29(5,6)7)34-26(16-20)30(8,9)10/h21-30H,9-20H2,1-8H3;17-22H,13-16H2,1-12H3;17-26,33,35H,9-16H2,1-8H3;13-18H,19-20H2,1-12H3;11-18H,1-10H3/b;;34-22-
• InChIKey: BYFYHIRIXXSOLH-XMUJHVJESA-N
• XLogP: 49.27
• TPSA: 200.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 46
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2840.55
LogP ≤ 5	49.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 157499526) is 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate is CC(C)(C)CC1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)C2=O)C=C(CC(C)(C)C)S1.CC(C)(C)CCC1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)C2=O)C=C(CCC(C)(C)C)S1.CC(C)C1=CC(=CC2=C([O-])C(=Cc3cc(C(C)(C)C)[s+]c(C(C)(C)C)c3)C2=O)C=C(C(C)C)S1.CC(C)CCC1=CC(=CC2C(=O)/C(=C\c3cc(CCC(C)C)[s+]c(CCC(C)C)c3)C2[O-])C=C(CCC(C)C)S1.CC(C)CCCC1=CC(=CC2=C([O-])/C(=C/c3cc(CCCC(C)C)[s+]c(CCCC(C)C)c3)C2=O)C=C(CCCC(C)C)S1.

What is the InChIKey of 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate?

The InChIKey is BYFYHIRIXXSOLH-XMUJHVJESA-N. The full InChI is InChI=1S/C40H58O2S2.C36H50O2S2.C36H52O2S2.C34H46O2S2.C30H38O2S2/c1-27(2)13-9-17-33-21-31(22-34(43-33)18-10-14-28(3)4)25-37-39(41)38(40(37)42)26-32-23-35(19-11-15-29(5)6)44-36(24-32)20-12-16-30(7)8;1-33(2,3)15-13-25-17-23(18-26(39-25)14-16-34(4,5)6)19-27-31(37)28(32(27)38)20-24-21-29(35(7,8)9)40-30(22-24)36(10,11)12;1-23(2)9-13-29-17-27(18-30(39-29)14-10-24(3)4)21-33-35(37)34(36(33)38)22-28-19-31(15-11-25(5)6)40-32(20-28)16-12-26(7)8;1-31(2,3)19-23-13-21(14-24(37-23)20-32(4,5)6)15-25-29(35)26(30(25)36)16-22-17-27(33(7,8)9)38-28(18-22)34(10,11)12;1-17(2)23-13-19(14-24(33-23)18(3)4)11-21-27(31)22(28(21)32)12-20-15-25(29(5,6)7)34-26(16-20)30(8,9)10/h21-30H,9-20H2,1-8H3;17-22H,13-16H2,1-12H3;17-26,33,35H,9-16H2,1-8H3;13-18H,19-20H2,1-12H3;11-18H,1-10H3/b;;34-22-;;.

What are the key properties of 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate?

2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 2840.55 g/mol, XLogP of 49.27, 46 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate;(4Z)-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(3-methylbutyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobutan-1-olate;(4Z)-2-[[2,6-bis(4-methylpentyl)thiopyran-4-ylidene]methyl]-4-[[2,6-bis(4-methylpentyl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate;4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-2-[[2,6-di(propan-2-yl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 157499526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).