9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione

C70H74O8S2 — CID 101073958

About 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione

9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione (PubChem CID 101073958) has the molecular formula C70H74O8S2 and a molecular weight of 1107.49 g/mol. Its IUPAC name is 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione.

Molecular Properties

• Compound Name: 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione
• PubChem CID: 101073958
• Molecular Formula: C70H74O8S2
• Molecular Weight: 1107.49 g/mol
• Exact Mass: 1106.48
• IUPAC Name: 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione
• SMILES: CC(C)(C)C1=CC(=c2ccc(=C3C=C4Cc5cccc6c5OCCOCCOCCOc5c(cccc5CC5=CC(=c7ccc(=C8C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C8)s7)C=C(C6)C5=O)CC(=C3)C4=O)s2)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C70H74O8S2/c1-67(2,3)53-37-47(38-54(63(53)73)68(4,5)6)59-21-19-57(79-59)45-33-49-29-41-15-13-17-43-31-51-35-46(58-20-22-60(80-58)48-39-55(69(7,8)9)64(74)56(40-48)70(10,11)12)36-52(62(51)72)32-44-18-14-16-42(30-50(34-45)61(49)71)66(44)78-28-26-76-24-23-75-25-27-77-65(41)43/h13-22,33-40H,23-32H2,1-12H3/b57-45-,58-46+
• InChIKey: WVTAYFDLJWOAMW-VGEJWNCMSA-N
• XLogP: 11.43
• TPSA: 105.20 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.49
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione?

The IUPAC name of 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione (CID 101073958) is 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione.

What is the SMILES notation for 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione?

The canonical SMILES for 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione is CC(C)(C)C1=CC(=c2ccc(=C3C=C4Cc5cccc6c5OCCOCCOCCOc5c(cccc5CC5=CC(=c7ccc(=C8C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C8)s7)C=C(C6)C5=O)CC(=C3)C4=O)s2)C=C(C(C)(C)C)C1=O.

What is the InChIKey of 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione?

The InChIKey is WVTAYFDLJWOAMW-VGEJWNCMSA-N. The full InChI is InChI=1S/C70H74O8S2/c1-67(2,3)53-37-47(38-54(63(53)73)68(4,5)6)59-21-19-57(79-59)45-33-49-29-41-15-13-17-43-31-51-35-46(58-20-22-60(80-58)48-39-55(69(7,8)9)64(74)56(40-48)70(10,11)12)36-52(62(51)72)32-44-18-14-16-42(30-50(34-45)61(49)71)66(44)78-28-26-76-24-23-75-25-27-77-65(41)43/h13-22,33-40H,23-32H2,1-12H3/b57-45-,58-46+.

What are the key properties of 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione?

9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione has a molecular weight of 1107.49 g/mol, XLogP of 11.43, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9,33-bis[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1(29),2,4,7,10,13,15,17,31,34-decaene-37,38-dione is sourced from PubChem (CID 101073958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).