tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium

C66H69I6O12S+ — CID 169076998

About tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium

tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium (PubChem CID 169076998) has the molecular formula C66H69I6O12S+ and a molecular weight of 1847.76 g/mol. Its IUPAC name is tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium
• PubChem CID: 169076998
• Molecular Formula: C66H69I6O12S+
• Molecular Weight: 1847.76 g/mol
• Exact Mass: 1846.88
• IUPAC Name: tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium
• SMILES: CC(C)C1(OC(=O)COc2cc(I)c(Oc3ccc([S+](c4ccc(Oc5cc(I)c(OCC(=O)OC6(C(C)C)CCCC6)cc5I)cc4)c4ccc(Oc5cc(I)c(OCC(=O)OC6(C(C)C)CCCC6)cc5I)cc4)cc3)cc2I)CCCC1
• InChI: InChI=1S/C66H69I6O12S/c1-40(2)64(25-7-8-26-64)82-61(73)37-76-55-31-52(70)58(34-49(55)67)79-43-13-19-46(20-14-43)85(47-21-15-44(16-22-47)80-59-35-50(68)56(32-53(59)71)77-38-62(74)83-65(41(3)4)27-9-10-28-65)48-23-17-45(18-24-48)81-60-36-51(69)57(33-54(60)72)78-39-63(75)84-66(42(5)6)29-11-12-30-66/h13-24,31-36,40-42H,7-12,25-30,37-39H2,1-6H3/q+1
• InChIKey: WQNYHAPZTGSZKR-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.76
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium?

The IUPAC name of tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium (CID 169076998) is tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium.

What is the SMILES notation for tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium?

The canonical SMILES for tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium is CC(C)C1(OC(=O)COc2cc(I)c(Oc3ccc([S+](c4ccc(Oc5cc(I)c(OCC(=O)OC6(C(C)C)CCCC6)cc5I)cc4)c4ccc(Oc5cc(I)c(OCC(=O)OC6(C(C)C)CCCC6)cc5I)cc4)cc3)cc2I)CCCC1.

What is the InChIKey of tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium?

The InChIKey is WQNYHAPZTGSZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H69I6O12S/c1-40(2)64(25-7-8-26-64)82-61(73)37-76-55-31-52(70)58(34-49(55)67)79-43-13-19-46(20-14-43)85(47-21-15-44(16-22-47)80-59-35-50(68)56(32-53(59)71)77-38-62(74)83-65(41(3)4)27-9-10-28-65)48-23-17-45(18-24-48)81-60-36-51(69)57(33-54(60)72)78-39-63(75)84-66(42(5)6)29-11-12-30-66/h13-24,31-36,40-42H,7-12,25-30,37-39H2,1-6H3/q+1.

What are the key properties of tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium?

tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium has a molecular weight of 1847.76 g/mol, XLogP of 19.46, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris[4-[2,5-diiodo-4-[2-oxo-2-(1-propan-2-ylcyclopentyl)oxyethoxy]phenoxy]phenyl]sulfanium is sourced from PubChem (CID 169076998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).