Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane

C₃₀H₃₃F₂N₃O₄S — CID 141072727

About Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane

Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane (PubChem CID 141072727) has the molecular formula C₃₀H₃₃F₂N₃O₄S and a molecular weight of 569.67 g/mol. Its IUPAC name is difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane.

Molecular Properties

• Compound Name: Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane
• PubChem CID: 141072727
• Molecular Formula: C₃₀H₃₃F₂N₃O₄S
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.22
• IUPAC Name: difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane
• SMILES: COC1=C(c2ccc[nH]2)C(C)(S(C)(F)(F)(c2ccccn2)c2ccccn2)C(C)(OC)C(OC)=C1c1ccco1
• InChI: InChI=1S/C30H33F2N3O4S/c1-29(38-5)28(37-4)25(22-14-12-20-39-22)27(36-3)26(21-13-11-19-33-21)30(29,2)40(6,31,32,23-15-7-9-17-34-23)24-16-8-10-18-35-24/h7-20,33H,1-6H3
• InChIKey: CHARSGBKBZRWTL-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 82.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane?

The IUPAC name of Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane (CID 141072727) is difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane.

What is the SMILES notation for Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane?

The canonical SMILES for Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane is COC1=C(c2ccc[nH]2)C(C)(S(C)(F)(F)(c2ccccn2)c2ccccn2)C(C)(OC)C(OC)=C1c1ccco1.

What is the InChIKey of Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane?

The InChIKey is CHARSGBKBZRWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O4S/c1-29(38-5)28(37-4)25(22-14-12-20-39-22)27(36-3)26(21-13-11-19-33-21)30(29,2)40(6,31,32,23-15-7-9-17-34-23)24-16-8-10-18-35-24/h7-20,33H,1-6H3.

What are the key properties of Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane?

Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane has a molecular weight of 569.67 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Difluoro-[4-(furan-2-yl)-3,5,6-trimethoxy-1,6-dimethyl-2-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]-methyl-dipyridin-2-yl-λ6-sulfane is sourced from PubChem (CID 141072727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141072727 — identifiers, structure, computed properties (public domain)

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