5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione

C27H26O3S2 — CID 102277079

About 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione

5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione (PubChem CID 102277079) has the molecular formula C27H26O3S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione.

Molecular Properties

• Compound Name: 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione
• PubChem CID: 102277079
• Molecular Formula: C27H26O3S2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.13
• IUPAC Name: 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione
• SMILES: CC(C)(C)C1=CC(=c2cc3sc(=C4C=CC(=O)C(=O)C=C4)cc3s2)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C27H26O3S2/c1-26(2,3)17-11-16(12-18(25(17)30)27(4,5)6)22-14-24-23(32-22)13-21(31-24)15-7-9-19(28)20(29)10-8-15/h7-14H,1-6H3
• InChIKey: JSKKOHFNZVDPNW-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 51.21 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione?

The IUPAC name of 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione (CID 102277079) is 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione.

What is the SMILES notation for 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione?

The canonical SMILES for 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione is CC(C)(C)C1=CC(=c2cc3sc(=C4C=CC(=O)C(=O)C=C4)cc3s2)C=C(C(C)(C)C)C1=O.

What is the InChIKey of 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione?

The InChIKey is JSKKOHFNZVDPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3S2/c1-26(2,3)17-11-16(12-18(25(17)30)27(4,5)6)22-14-24-23(32-22)13-21(31-24)15-7-9-19(28)20(29)10-8-15/h7-14H,1-6H3.

What are the key properties of 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione?

5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione has a molecular weight of 462.64 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione is sourced from PubChem (CID 102277079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).