4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C50H54O2S3 — CID 143139388

About 4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 143139388) has the molecular formula C50H54O2S3 and a molecular weight of 783.18 g/mol. Its IUPAC name is 4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• PubChem CID: 143139388
• Molecular Formula: C50H54O2S3
• Molecular Weight: 783.18 g/mol
• Exact Mass: 782.33
• IUPAC Name: 4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)C1=CC(=C(c2ccc(C(=C3C=C(C(C)(C)C)C(O)C(C(C)(C)C)=C3)c3cc4ccccc4s3)s2)c2cc3ccccc3s2)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C50H54O2S3/c1-47(2,3)33-23-31(24-34(45(33)51)48(4,5)6)43(41-27-29-17-13-15-19-37(29)53-41)39-21-22-40(55-39)44(42-28-30-18-14-16-20-38(30)54-42)32-25-35(49(7,8)9)46(52)36(26-32)50(10,11)12/h13-28,45,51H,1-12H3/b43-31-
• InChIKey: HPTVSMKLRJKWNQ-SIFGHBQMSA-N
• XLogP: 14.63
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.18
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 143139388) is 4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

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

The canonical SMILES for 4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(c2ccc(C(=C3C=C(C(C)(C)C)C(O)C(C(C)(C)C)=C3)c3cc4ccccc4s3)s2)c2cc3ccccc3s2)C=C(C(C)(C)C)C1=O.

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

The InChIKey is HPTVSMKLRJKWNQ-SIFGHBQMSA-N. The full InChI is InChI=1S/C50H54O2S3/c1-47(2,3)33-23-31(24-34(45(33)51)48(4,5)6)43(41-27-29-17-13-15-19-37(29)53-41)39-21-22-40(55-39)44(42-28-30-18-14-16-20-38(30)54-42)32-25-35(49(7,8)9)46(52)36(26-32)50(10,11)12/h13-28,45,51H,1-12H3/b43-31-.

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

4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 783.18 g/mol, XLogP of 14.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-benzothiophen-2-yl-[5-[1-benzothiophen-2-yl-(3,5-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-ylidene)methyl]thiophen-2-yl]methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 143139388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).