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

C42H41F3O6S2 — CID 139785760

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

[bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139785760) has the molecular formula C42H41F3O6S2 and a molecular weight of 762.91 g/mol. Its IUPAC name is [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
• PubChem CID: 139785760
• Molecular Formula: C42H41F3O6S2
• Molecular Weight: 762.91 g/mol
• Exact Mass: 762.23
• IUPAC Name: [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
• SMILES: CC(C)(C)Oc1cccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2cccc(OC(C)(C)C)c2)c1
• InChI: InChI=1S/C42H41F3O6S2/c1-40(2,3)49-32-14-11-16-35(26-32)52(51-53(46,47)42(43,44)45,36-17-12-15-33(27-36)50-41(4,5)6)34-23-21-31(22-24-34)48-28-30-25-29-13-7-8-18-37(29)39-20-10-9-19-38(30)39/h7-27H,28H2,1-6H3
• InChIKey: GCXVNURKVXNEOE-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.91
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?

The IUPAC name of [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139785760) is [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

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

The canonical SMILES for [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is CC(C)(C)Oc1cccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2cccc(OC(C)(C)C)c2)c1.

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

The InChIKey is GCXVNURKVXNEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F3O6S2/c1-40(2,3)49-32-14-11-16-35(26-32)52(51-53(46,47)42(43,44)45,36-17-12-15-33(27-36)50-41(4,5)6)34-23-21-31(22-24-34)48-28-30-25-29-13-7-8-18-37(29)39-20-10-9-19-38(30)39/h7-27H,28H2,1-6H3.

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

[bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 762.91 g/mol, XLogP of 11.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139785760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).