4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C60H56F6N4O2S2 — CID 58013346

About 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 58013346) has the molecular formula C60H56F6N4O2S2 and a molecular weight of 1043.26 g/mol. Its IUPAC name is 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• PubChem CID: 58013346
• Molecular Formula: C60H56F6N4O2S2
• Molecular Weight: 1043.26 g/mol
• Exact Mass: 1042.37
• IUPAC Name: 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)C1=CC(=C(/N=N/c2ccc(-c3ccc(/N=N/C(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c4cc5ccccc5s4)cc3C(F)(F)F)c(C(F)(F)F)c2)c2cc3ccccc3s2)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C60H56F6N4O2S2/c1-55(2,3)43-25-35(26-44(53(43)71)56(4,5)6)51(49-29-33-17-13-15-19-47(33)73-49)69-67-37-21-23-39(41(31-37)59(61,62)63)40-24-22-38(32-42(40)60(64,65)66)68-70-52(50-30-34-18-14-16-20-48(34)74-50)36-27-45(57(7,8)9)54(72)46(28-36)58(10,11)12/h13-32H,1-12H3/b69-67+,70-68+
• InChIKey: YKKOKPQKGBMYLT-CFNSWOJGSA-N
• XLogP: 19.87
• TPSA: 83.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.26
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The IUPAC name of 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 58013346) is 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

What is the SMILES notation for 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The canonical SMILES for 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(/N=N/c2ccc(-c3ccc(/N=N/C(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c4cc5ccccc5s4)cc3C(F)(F)F)c(C(F)(F)F)c2)c2cc3ccccc3s2)C=C(C(C)(C)C)C1=O.

What is the InChIKey of 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

The InChIKey is YKKOKPQKGBMYLT-CFNSWOJGSA-N. The full InChI is InChI=1S/C60H56F6N4O2S2/c1-55(2,3)43-25-35(26-44(53(43)71)56(4,5)6)51(49-29-33-17-13-15-19-47(33)73-49)69-67-37-21-23-39(41(31-37)59(61,62)63)40-24-22-38(32-42(40)60(64,65)66)68-70-52(50-30-34-18-14-16-20-48(34)74-50)36-27-45(57(7,8)9)54(72)46(28-36)58(10,11)12/h13-32H,1-12H3/b69-67+,70-68+.

What are the key properties of 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one?

4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 1043.26 g/mol, XLogP of 19.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-benzothiophen-2-yl-[[4-[4-[[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]diazenyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]diazenyl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).