3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid

C62H76N2O5S — CID 158919507

About 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid

3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid (PubChem CID 158919507) has the molecular formula C62H76N2O5S and a molecular weight of 961.37 g/mol. Its IUPAC name is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
• PubChem CID: 158919507
• Molecular Formula: C62H76N2O5S
• Molecular Weight: 961.37 g/mol
• Exact Mass: 960.55
• IUPAC Name: 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
• SMILES: Cc1cc(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(=C2C=C/C(=N\c3c(C)cc(C)c(C)c3C)C(C(C)C)=C2)c2ccc(Nc3c(C)cc(C)c(C)c3C)c(C(C)C)c2)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C62H76N2O5S/c1-33(2)48-28-44(20-22-52(48)63-58-38(8)26-36(6)40(10)42(58)12)56(45-21-23-53(49(29-45)34(3)4)64-59-39(9)27-37(7)41(11)43(59)13)57-47(24-35(5)25-55(57)70(67,68)69)32-54(65)46-30-50(61(14,15)16)60(66)51(31-46)62(17,18)19/h20-31,33-34,63,66H,32H2,1-19H3,(H,67,68,69)/b56-45?,64-53+
• InChIKey: JDNGOZHPRAHVCY-JUDHGHBESA-N
• XLogP: 16.03
• TPSA: 116.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.37
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid?

The IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid (CID 158919507) is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid.

What is the SMILES notation for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid?

The canonical SMILES for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid is Cc1cc(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C(=C2C=C/C(=N\c3c(C)cc(C)c(C)c3C)C(C(C)C)=C2)c2ccc(Nc3c(C)cc(C)c(C)c3C)c(C(C)C)c2)c(S(=O)(=O)O)c1.

What is the InChIKey of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid?

The InChIKey is JDNGOZHPRAHVCY-JUDHGHBESA-N. The full InChI is InChI=1S/C62H76N2O5S/c1-33(2)48-28-44(20-22-52(48)63-58-38(8)26-36(6)40(10)42(58)12)56(45-21-23-53(49(29-45)34(3)4)64-59-39(9)27-37(7)41(11)43(59)13)57-47(24-35(5)25-55(57)70(67,68)69)32-54(65)46-30-50(61(14,15)16)60(66)51(31-46)62(17,18)19/h20-31,33-34,63,66H,32H2,1-19H3,(H,67,68,69)/b56-45?,64-53+.

What are the key properties of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid?

3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid has a molecular weight of 961.37 g/mol, XLogP of 16.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-methyl-2-[[3-propan-2-yl-4-(2,3,4,6-tetramethylanilino)phenyl]-[3-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 158919507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).