[bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

C52H61F3O9S2 — CID 139785770

About [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

[bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139785770) has the molecular formula C52H61F3O9S2 and a molecular weight of 951.18 g/mol. Its IUPAC name is [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
• PubChem CID: 139785770
• Molecular Formula: C52H61F3O9S2
• Molecular Weight: 951.18 g/mol
• Exact Mass: 950.37
• IUPAC Name: [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
• SMILES: CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1OC(C)(C)C
• InChI: InChI=1S/C52H61F3O9S2/c1-48(2,3)60-42-27-25-37(32-45(42)62-50(7,8)9)65(64-66(56,57)52(53,54)55,38-26-28-43(61-49(4,5)6)46(33-38)63-51(10,11)12)47-24-18-17-23-44(47)59-34-58-30-29-36-31-35-19-13-14-20-39(35)41-22-16-15-21-40(36)41/h13-28,31-33H,29-30,34H2,1-12H3
• InChIKey: FMNZYOZWADIABL-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.18
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The IUPAC name of [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139785770) is [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

What is the SMILES notation for [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The canonical SMILES for [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1OC(C)(C)C.

What is the InChIKey of [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The InChIKey is FMNZYOZWADIABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61F3O9S2/c1-48(2,3)60-42-27-25-37(32-45(42)62-50(7,8)9)65(64-66(56,57)52(53,54)55,38-26-28-43(61-49(4,5)6)46(33-38)63-51(10,11)12)47-24-18-17-23-44(47)59-34-58-30-29-36-31-35-19-13-14-20-39(35)41-22-16-15-21-40(36)41/h13-28,31-33H,29-30,34H2,1-12H3.

What are the key properties of [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

[bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 951.18 g/mol, XLogP of 14.36, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139785770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).