[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate

C69H78N2O13 — CID 172933407

About [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate

[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate (PubChem CID 172933407) has the molecular formula C69H78N2O13 and a molecular weight of 1143.38 g/mol. Its IUPAC name is [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate
• PubChem CID: 172933407
• Molecular Formula: C69H78N2O13
• Molecular Weight: 1143.38 g/mol
• Exact Mass: 1142.55
• IUPAC Name: [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(C)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N=C/c4c5ccccc5cc5ccccc45)c3)CC2)cc1
• InChI: InChI=1S/C69H78N2O13/c1-4-65(72)79-42-16-8-6-14-40-77-56-30-34-58(35-31-56)81-48(3)49-22-24-50(25-23-49)68(75)83-60-38-39-64(55(45-60)46-70-71-47-63-61-20-12-10-18-53(61)44-54-19-11-13-21-62(54)63)84-69(76)52-28-26-51(27-29-52)67(74)82-59-36-32-57(33-37-59)78-41-15-7-9-17-43-80-66(73)5-2/h4-5,10-13,18-21,30-39,44-52,67,74H,1-2,6-9,14-17,22-29,40-43H2,3H3/b70-46+,71-47+
• InChIKey: YUYHFWNKNCYASQ-WIAVWIPASA-N
• XLogP: 14.07
• TPSA: 187.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.38
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate?

The IUPAC name of [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate (CID 172933407) is [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate?

The canonical SMILES for [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(C)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N=C/c4c5ccccc5cc5ccccc45)c3)CC2)cc1.

What is the InChIKey of [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate?

The InChIKey is YUYHFWNKNCYASQ-WIAVWIPASA-N. The full InChI is InChI=1S/C69H78N2O13/c1-4-65(72)79-42-16-8-6-14-40-77-56-30-34-58(35-31-56)81-48(3)49-22-24-50(25-23-49)68(75)83-60-38-39-64(55(45-60)46-70-71-47-63-61-20-12-10-18-53(61)44-54-19-11-13-21-62(54)63)84-69(76)52-28-26-51(27-29-52)67(74)82-59-36-32-57(33-37-59)78-41-15-7-9-17-43-80-66(73)5-2/h4-5,10-13,18-21,30-39,44-52,67,74H,1-2,6-9,14-17,22-29,40-43H2,3H3/b70-46+,71-47+.

What are the key properties of [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate?

[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate has a molecular weight of 1143.38 g/mol, XLogP of 14.07, 31 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172933407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).