tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium

C78H81I6O12S+ — CID 169076981

About tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium

tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium (PubChem CID 169076981) has the molecular formula C78H81I6O12S+ and a molecular weight of 2003.99 g/mol. Its IUPAC name is tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium
• PubChem CID: 169076981
• Molecular Formula: C78H81I6O12S+
• Molecular Weight: 2003.99 g/mol
• Exact Mass: 2002.97
• IUPAC Name: tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium
• SMILES: CC1(OC(=O)COc2c(I)cc(I)cc2COc2ccc([S+](c3ccc(OCc4cc(I)cc(I)c4OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)cc3)c3ccc(OCc4cc(I)cc(I)c4OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)cc3)cc2)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C78H81I6O12S/c1-76(52-19-43-16-44(21-52)22-53(76)20-43)94-70(85)40-91-73-49(31-58(79)34-67(73)82)37-88-61-4-10-64(11-5-61)97(65-12-6-62(7-13-65)89-38-50-32-59(80)35-68(83)74(50)92-41-71(86)95-77(2)54-23-45-17-46(25-54)26-55(77)24-45)66-14-8-63(9-15-66)90-39-51-33-60(81)36-69(84)75(51)93-42-72(87)96-78(3)56-27-47-18-48(29-56)30-57(78)28-47/h4-15,31-36,43-48,52-57H,16-30,37-42H2,1-3H3/q+1
• InChIKey: PMOYSKWWNNGFAM-UHFFFAOYSA-N
• XLogP: 19.56
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.99
LogP ≤ 5	19.56
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-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium?

The IUPAC name of tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium (CID 169076981) is tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium.

What is the SMILES notation for tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium?

The canonical SMILES for tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium is CC1(OC(=O)COc2c(I)cc(I)cc2COc2ccc([S+](c3ccc(OCc4cc(I)cc(I)c4OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)cc3)c3ccc(OCc4cc(I)cc(I)c4OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)cc3)cc2)C2CC3CC(C2)CC1C3.

What is the InChIKey of tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium?

The InChIKey is PMOYSKWWNNGFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H81I6O12S/c1-76(52-19-43-16-44(21-52)22-53(76)20-43)94-70(85)40-91-73-49(31-58(79)34-67(73)82)37-88-61-4-10-64(11-5-61)97(65-12-6-62(7-13-65)89-38-50-32-59(80)35-68(83)74(50)92-41-71(86)95-77(2)54-23-45-17-46(25-54)26-55(77)24-45)66-14-8-63(9-15-66)90-39-51-33-60(81)36-69(84)75(51)93-42-72(87)96-78(3)56-27-47-18-48(29-56)30-57(78)28-47/h4-15,31-36,43-48,52-57H,16-30,37-42H2,1-3H3/q+1.

What are the key properties of tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium?

tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium has a molecular weight of 2003.99 g/mol, XLogP of 19.56, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium is sourced from PubChem (CID 169076981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).