2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol

C58H56N4O7S — CID 123175298

About 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol

2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol (PubChem CID 123175298) has the molecular formula C58H56N4O7S and a molecular weight of 953.17 g/mol. Its IUPAC name is 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol.

Molecular Properties

• Compound Name: 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
• PubChem CID: 123175298
• Molecular Formula: C58H56N4O7S
• Molecular Weight: 953.17 g/mol
• Exact Mass: 952.39
• IUPAC Name: 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
• SMILES: Cc1c(C)c(O)c(/C=C/Cc2nc3ccc(Cc4c(C)c(O)c(/C=C/Cc5nc6ccc(Cc7c(C)c(O)c(/C=C/Cc8nc9ccccc9o8)c(C)c7O)cc6s5)c(C)c4O)cc3n2C)c(C)c1O
• InChI: InChI=1S/C58H56N4O7S/c1-30-31(2)54(64)39(32(3)53(30)63)14-11-19-50-59-44-24-22-37(28-47(44)62(50)8)26-42-35(6)56(66)41(34(5)57(42)67)16-13-21-52-61-46-25-23-38(29-49(46)70-52)27-43-36(7)55(65)40(33(4)58(43)68)15-12-20-51-60-45-17-9-10-18-48(45)69-51/h9-18,22-25,28-29,63-68H,19-21,26-27H2,1-8H3/b14-11+,15-12+,16-13+
• InChIKey: LTTJOEKHSGZIRA-DABLZPOSSA-N
• XLogP: 12.67
• TPSA: 178.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.17
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?

The IUPAC name of 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol (CID 123175298) is 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol.

What is the SMILES notation for 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?

The canonical SMILES for 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol is Cc1c(C)c(O)c(/C=C/Cc2nc3ccc(Cc4c(C)c(O)c(/C=C/Cc5nc6ccc(Cc7c(C)c(O)c(/C=C/Cc8nc9ccccc9o8)c(C)c7O)cc6s5)c(C)c4O)cc3n2C)c(C)c1O.

What is the InChIKey of 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?

The InChIKey is LTTJOEKHSGZIRA-DABLZPOSSA-N. The full InChI is InChI=1S/C58H56N4O7S/c1-30-31(2)54(64)39(32(3)53(30)63)14-11-19-50-59-44-24-22-37(28-47(44)62(50)8)26-42-35(6)56(66)41(34(5)57(42)67)16-13-21-52-61-46-25-23-38(29-49(46)70-52)27-43-36(7)55(65)40(33(4)58(43)68)15-12-20-51-60-45-17-9-10-18-48(45)69-51/h9-18,22-25,28-29,63-68H,19-21,26-27H2,1-8H3/b14-11+,15-12+,16-13+.

What are the key properties of 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?

2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol has a molecular weight of 953.17 g/mol, XLogP of 12.67, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol is sourced from PubChem (CID 123175298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).