3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid

C59H48N2O6S — CID 121355398

IUPAC3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid
SMILESCc1cc(-c2cccc(Oc3ccc(C(C)(C)c4cccc(C(C)(C)c5ccc(Oc6cccc(-c7ccc(C)cc7C(=O)c7ccccc7)c6C#N)cc5)c4)cc3)c2C#N)cc(S(=O)(=O)O)c1
InChIInChI=1S/C59H48N2O6S/c1-38-21-30-51(52(33-38)57(62)40-13-8-7-9-14-40)50-18-12-20-56(54(50)37-61)67-47-28-24-43(25-29-47)59(5,6)45-16-10-15-44(35-45)58(3,4)42-22-26-46(27-23-42)66-55-19-11-17-49(53(55)36-60)41-31-39(2)32-48(34-41)68(63,64)65/h7-35H,1-6H3,(H,63,64,65)
InChIKeyQJWDBMCQCWCYHF-UHFFFAOYSA-N
MW913.11 g/mol
LogP14.09
Rot. Bonds13

About 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid

3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid (PubChem CID 121355398) has the molecular formula C59H48N2O6S and a molecular weight of 913.11 g/mol. Its IUPAC name is 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid
PubChem CID121355398
Molecular FormulaC59H48N2O6S
Molecular Weight913.11 g/mol
Exact Mass912.32
IUPAC Name3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid
SMILESCc1cc(-c2cccc(Oc3ccc(C(C)(C)c4cccc(C(C)(C)c5ccc(Oc6cccc(-c7ccc(C)cc7C(=O)c7ccccc7)c6C#N)cc5)c4)cc3)c2C#N)cc(S(=O)(=O)O)c1
InChIInChI=1S/C59H48N2O6S/c1-38-21-30-51(52(33-38)57(62)40-13-8-7-9-14-40)50-18-12-20-56(54(50)37-61)67-47-28-24-43(25-29-47)59(5,6)45-16-10-15-44(35-45)58(3,4)42-22-26-46(27-23-42)66-55-19-11-17-49(53(55)36-60)41-31-39(2)32-48(34-41)68(63,64)65/h7-35H,1-6H3,(H,63,64,65)
InChIKeyQJWDBMCQCWCYHF-UHFFFAOYSA-N
XLogP14.09
TPSA137.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.11
LogP ≤ 514.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid?
The IUPAC name of 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid (CID 121355398) is 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid is Cc1cc(-c2cccc(Oc3ccc(C(C)(C)c4cccc(C(C)(C)c5ccc(Oc6cccc(-c7ccc(C)cc7C(=O)c7ccccc7)c6C#N)cc5)c4)cc3)c2C#N)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid?
The InChIKey is QJWDBMCQCWCYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N2O6S/c1-38-21-30-51(52(33-38)57(62)40-13-8-7-9-14-40)50-18-12-20-56(54(50)37-61)67-47-28-24-43(25-29-47)59(5,6)45-16-10-15-44(35-45)58(3,4)42-22-26-46(27-23-42)66-55-19-11-17-49(53(55)36-60)41-31-39(2)32-48(34-41)68(63,64)65/h7-35H,1-6H3,(H,63,64,65).
What are the key properties of 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid?
3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid has a molecular weight of 913.11 g/mol, XLogP of 14.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-[3-[2-[4-[3-(2-benzoyl-4-methylphenyl)-2-cyanophenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]-2-cyanophenyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 121355398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).