[4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium

C62H57F6O4+ — CID 143612081

IUPAC[4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium
SMILESCc1cccc(-c2cc([OH2+])ccc2Oc2ccc(Cc3ccc(C(C)(C)C(C)(C)Oc4ccc(Oc5ccc(Cc6ccc(C(C)C)cc6)cc5)c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc3)cc2)c1
InChIInChI=1S/C62H56F6O4/c1-39(2)45-19-11-41(12-20-45)32-43-15-26-53(27-16-43)71-58-30-28-54(38-56(58)47-34-49(61(63,64)65)36-50(35-47)62(66,67)68)72-60(6,7)59(4,5)48-21-13-42(14-22-48)33-44-17-24-52(25-18-44)70-57-29-23-51(69)37-55(57)46-10-8-9-40(3)31-46/h8-31,34-39,69H,32-33H2,1-7H3/p+1
InChIKeyZMIFMTKCZDMUQB-UHFFFAOYSA-O
MW980.12 g/mol
LogP17.83
Rot. Bonds15

About [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium

[4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium (PubChem CID 143612081) has the molecular formula C62H57F6O4+ and a molecular weight of 980.12 g/mol. Its IUPAC name is [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium.

Molecular Properties

Compound Name[4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium
PubChem CID143612081
Molecular FormulaC62H57F6O4+
Molecular Weight980.12 g/mol
Exact Mass979.42
IUPAC Name[4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium
SMILESCc1cccc(-c2cc([OH2+])ccc2Oc2ccc(Cc3ccc(C(C)(C)C(C)(C)Oc4ccc(Oc5ccc(Cc6ccc(C(C)C)cc6)cc5)c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc3)cc2)c1
InChIInChI=1S/C62H56F6O4/c1-39(2)45-19-11-41(12-20-45)32-43-15-26-53(27-16-43)71-58-30-28-54(38-56(58)47-34-49(61(63,64)65)36-50(35-47)62(66,67)68)72-60(6,7)59(4,5)48-21-13-42(14-22-48)33-44-17-24-52(25-18-44)70-57-29-23-51(69)37-55(57)46-10-8-9-40(3)31-46/h8-31,34-39,69H,32-33H2,1-7H3/p+1
InChIKeyZMIFMTKCZDMUQB-UHFFFAOYSA-O
XLogP17.83
TPSA50.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.12
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium?
The IUPAC name of [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium (CID 143612081) is [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium.
What is the SMILES notation for [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium?
The canonical SMILES for [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium is Cc1cccc(-c2cc([OH2+])ccc2Oc2ccc(Cc3ccc(C(C)(C)C(C)(C)Oc4ccc(Oc5ccc(Cc6ccc(C(C)C)cc6)cc5)c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc3)cc2)c1.
What is the InChIKey of [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium?
The InChIKey is ZMIFMTKCZDMUQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H56F6O4/c1-39(2)45-19-11-41(12-20-45)32-43-15-26-53(27-16-43)71-58-30-28-54(38-56(58)47-34-49(61(63,64)65)36-50(35-47)62(66,67)68)72-60(6,7)59(4,5)48-21-13-42(14-22-48)33-44-17-24-52(25-18-44)70-57-29-23-51(69)37-55(57)46-10-8-9-40(3)31-46/h8-31,34-39,69H,32-33H2,1-7H3/p+1.
What are the key properties of [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium?
[4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium has a molecular weight of 980.12 g/mol, XLogP of 17.83, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[(4-propan-2-ylphenyl)methyl]phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]phenyl]methyl]phenoxy]-3-(3-methylphenyl)phenyl]oxidanium is sourced from PubChem (CID 143612081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).