2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid

C36H35NO3S — CID 88869441

IUPAC2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid
SMILESCCC(C)c1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(C)cc4S(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C36H35NO3S/c1-5-27(4)28-13-19-33(20-14-28)37(32-17-6-25(2)7-18-32)34-21-15-30(16-22-34)29-9-11-31(12-10-29)35-23-8-26(3)24-36(35)41(38,39)40/h6-24,27H,5H2,1-4H3,(H,38,39,40)
InChIKeyHDEGTCUQFUWMJM-UHFFFAOYSA-N
MW561.75 g/mol
LogP9.87
Rot. Bonds8

About 2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid

2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid (PubChem CID 88869441) has the molecular formula C36H35NO3S and a molecular weight of 561.75 g/mol. Its IUPAC name is 2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid
PubChem CID88869441
Molecular FormulaC36H35NO3S
Molecular Weight561.75 g/mol
Exact Mass561.23
IUPAC Name2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid
SMILESCCC(C)c1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(C)cc4S(=O)(=O)O)cc3)cc2)cc1
InChIInChI=1S/C36H35NO3S/c1-5-27(4)28-13-19-33(20-14-28)37(32-17-6-25(2)7-18-32)34-21-15-30(16-22-34)29-9-11-31(12-10-29)35-23-8-26(3)24-36(35)41(38,39)40/h6-24,27H,5H2,1-4H3,(H,38,39,40)
InChIKeyHDEGTCUQFUWMJM-UHFFFAOYSA-N
XLogP9.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid (CID 88869441) is 2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid is CCC(C)c1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(C)cc4S(=O)(=O)O)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid?
The InChIKey is HDEGTCUQFUWMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO3S/c1-5-27(4)28-13-19-33(20-14-28)37(32-17-6-25(2)7-18-32)34-21-15-30(16-22-34)29-9-11-31(12-10-29)35-23-8-26(3)24-36(35)41(38,39)40/h6-24,27H,5H2,1-4H3,(H,38,39,40).
What are the key properties of 2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid?
2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid has a molecular weight of 561.75 g/mol, XLogP of 9.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 88869441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).