4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C60H67N3O14S — CID 123924925

About 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 123924925) has the molecular formula C60H67N3O14S and a molecular weight of 1086.27 g/mol. Its IUPAC name is 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 123924925
• Molecular Formula: C60H67N3O14S
• Molecular Weight: 1086.27 g/mol
• Exact Mass: 1085.43
• IUPAC Name: 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(C/N=N/c4nc5ccccc5s4)c3)CC2)cc1
• InChI: InChI=1S/C60H67N3O14S/c1-3-54(64)72-37-13-7-5-11-35-70-46-25-29-48(30-26-46)74-56(66)41-17-19-43(20-18-41)58(68)76-50-33-34-52(45(39-50)40-61-63-60-62-51-15-9-10-16-53(51)78-60)77-59(69)44-23-21-42(22-24-44)57(67)75-49-31-27-47(28-32-49)71-36-12-6-8-14-38-73-55(65)4-2/h3-4,9-10,15-16,25-34,39,41-44H,1-2,5-8,11-14,17-24,35-38,40H2/b63-61+
• InChIKey: WWUMIMJHWRQPOT-KOTKPJCWSA-N
• XLogP: 12.55
• TPSA: 213.87 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.27
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 123924925) is 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(C/N=N/c4nc5ccccc5s4)c3)CC2)cc1.

What is the InChIKey of 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is WWUMIMJHWRQPOT-KOTKPJCWSA-N. The full InChI is InChI=1S/C60H67N3O14S/c1-3-54(64)72-37-13-7-5-11-35-70-46-25-29-48(30-26-46)74-56(66)41-17-19-43(20-18-41)58(68)76-50-33-34-52(45(39-50)40-61-63-60-62-51-15-9-10-16-53(51)78-60)77-59(69)44-23-21-42(22-24-44)57(67)75-49-31-27-47(28-32-49)71-36-12-6-8-14-38-73-55(65)4-2/h3-4,9-10,15-16,25-34,39,41-44H,1-2,5-8,11-14,17-24,35-38,40H2/b63-61+.

What are the key properties of 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1086.27 g/mol, XLogP of 12.55, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 123924925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).