[bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C45H41F9O6S2 — CID 139785749

About [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139785749) has the molecular formula C45H41F9O6S2 and a molecular weight of 912.93 g/mol. Its IUPAC name is [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 139785749
• Molecular Formula: C45H41F9O6S2
• Molecular Weight: 912.93 g/mol
• Exact Mass: 912.22
• IUPAC Name: [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CC(C)(C)Oc1cccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2cccc(OC(C)(C)C)c2)c1
• InChI: InChI=1S/C45H41F9O6S2/c1-40(2,3)58-32-14-11-16-35(26-32)61(36-17-12-15-33(27-36)59-41(4,5)6,60-62(55,56)45(53,54)43(48,49)42(46,47)44(50,51)52)34-23-21-31(22-24-34)57-28-30-25-29-13-7-8-18-37(29)39-20-10-9-19-38(30)39/h7-27H,28H2,1-6H3
• InChIKey: WAKLQWCLBHKDBU-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.93
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139785749) is [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)(C)Oc1cccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is WAKLQWCLBHKDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41F9O6S2/c1-40(2,3)58-32-14-11-16-35(26-32)61(36-17-12-15-33(27-36)59-41(4,5)6,60-62(55,56)45(53,54)43(48,49)42(46,47)44(50,51)52)34-23-21-31(22-24-34)57-28-30-25-29-13-7-8-18-37(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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 912.93 g/mol, XLogP of 13.90, 13 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] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139785749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).