3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid

C69H59F4IO10S2 — CID 167170852

IUPAC3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid
SMILESCc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(Oc4c(F)c(F)c(Oc5ccc(C(C)(C)c6ccc(C(C)(C)c7ccc(I)cc7)c(C(=O)c7cccc(S(=O)(=O)O)c7)c6)cc5)c(F)c4F)cc3)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)cc1
InChIInChI=1S/C69H59F4IO10S2/c1-40-16-18-43(19-17-40)66(2,3)47-26-35-57(55(38-47)63(76)42-13-11-15-53(37-42)86(80,81)82)69(8,9)46-24-32-51(33-25-46)84-65-60(72)58(70)64(59(71)61(65)73)83-50-30-22-44(23-31-50)67(4,5)48-27-34-56(68(6,7)45-20-28-49(74)29-21-45)54(39-48)62(75)41-12-10-14-52(36-41)85(77,78)79/h10-39H,1-9H3,(H,77,78,79)(H,80,81,82)
InChIKeyGCENQBYRLTVMAO-UHFFFAOYSA-N
MW1315.25 g/mol
LogP17.00
Rot. Bonds18

About 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid

3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid (PubChem CID 167170852) has the molecular formula C69H59F4IO10S2 and a molecular weight of 1315.25 g/mol. Its IUPAC name is 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid
PubChem CID167170852
Molecular FormulaC69H59F4IO10S2
Molecular Weight1315.25 g/mol
Exact Mass1314.25
IUPAC Name3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid
SMILESCc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(Oc4c(F)c(F)c(Oc5ccc(C(C)(C)c6ccc(C(C)(C)c7ccc(I)cc7)c(C(=O)c7cccc(S(=O)(=O)O)c7)c6)cc5)c(F)c4F)cc3)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)cc1
InChIInChI=1S/C69H59F4IO10S2/c1-40-16-18-43(19-17-40)66(2,3)47-26-35-57(55(38-47)63(76)42-13-11-15-53(37-42)86(80,81)82)69(8,9)46-24-32-51(33-25-46)84-65-60(72)58(70)64(59(71)61(65)73)83-50-30-22-44(23-31-50)67(4,5)48-27-34-56(68(6,7)45-20-28-49(74)29-21-45)54(39-48)62(75)41-12-10-14-52(36-41)85(77,78)79/h10-39H,1-9H3,(H,77,78,79)(H,80,81,82)
InChIKeyGCENQBYRLTVMAO-UHFFFAOYSA-N
XLogP17.00
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001315.25
LogP ≤ 517.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid?
The IUPAC name of 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid (CID 167170852) is 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid?
The canonical SMILES for 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid is Cc1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(Oc4c(F)c(F)c(Oc5ccc(C(C)(C)c6ccc(C(C)(C)c7ccc(I)cc7)c(C(=O)c7cccc(S(=O)(=O)O)c7)c6)cc5)c(F)c4F)cc3)c(C(=O)c3cccc(S(=O)(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid?
The InChIKey is GCENQBYRLTVMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H59F4IO10S2/c1-40-16-18-43(19-17-40)66(2,3)47-26-35-57(55(38-47)63(76)42-13-11-15-53(37-42)86(80,81)82)69(8,9)46-24-32-51(33-25-46)84-65-60(72)58(70)64(59(71)61(65)73)83-50-30-22-44(23-31-50)67(4,5)48-27-34-56(68(6,7)45-20-28-49(74)29-21-45)54(39-48)62(75)41-12-10-14-52(36-41)85(77,78)79/h10-39H,1-9H3,(H,77,78,79)(H,80,81,82).
What are the key properties of 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid?
3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid has a molecular weight of 1315.25 g/mol, XLogP of 17.00, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-methylphenyl)propan-2-yl]-2-[2-[4-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[2-(4-iodophenyl)propan-2-yl]-3-(3-sulfobenzoyl)phenyl]propan-2-yl]phenoxy]phenoxy]phenyl]propan-2-yl]benzoyl]benzenesulfonic acid is sourced from PubChem (CID 167170852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).