4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C72H69N3O14S — CID 135225719

About 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 135225719) has the molecular formula C72H69N3O14S and a molecular weight of 1232.42 g/mol. Its IUPAC name is 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 135225719
• Molecular Formula: C72H69N3O14S
• Molecular Weight: 1232.42 g/mol
• Exact Mass: 1231.45
• IUPAC Name: 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C#CC#CC#CC#CN(/N=C/c1cc2cc(OC(=O)C3CCC(C(=O)Oc4ccc(OCCCCCCOC(=O)C=C)cc4)CC3)ccc2cc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1)c1nc2ccccc2s1
• InChI: InChI=1S/C72H69N3O14S/c1-4-7-8-9-10-17-42-75(72-74-63-22-15-16-23-65(63)90-72)73-50-57-47-56-48-62(88-70(80)53-26-24-51(25-27-53)68(78)86-60-38-34-58(35-39-60)82-43-18-11-13-20-45-84-66(76)5-2)33-32-55(56)49-64(57)89-71(81)54-30-28-52(29-31-54)69(79)87-61-40-36-59(37-41-61)83-44-19-12-14-21-46-85-67(77)6-3/h1,5-6,15-16,22-23,32-41,47-54H,2-3,11-14,18-21,24-31,43-46H2/b73-50+
• InChIKey: BJCMNOUUWIOYJE-NNFLTADNSA-N
• XLogP: 12.86
• TPSA: 204.75 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.42
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 135225719) is 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C#CC#CC#CC#CN(/N=C/c1cc2cc(OC(=O)C3CCC(C(=O)Oc4ccc(OCCCCCCOC(=O)C=C)cc4)CC3)ccc2cc1OC(=O)C1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1)c1nc2ccccc2s1.

What is the InChIKey of 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is BJCMNOUUWIOYJE-NNFLTADNSA-N. The full InChI is InChI=1S/C72H69N3O14S/c1-4-7-8-9-10-17-42-75(72-74-63-22-15-16-23-65(63)90-72)73-50-57-47-56-48-62(88-70(80)53-26-24-51(25-27-53)68(78)86-60-38-34-58(35-39-60)82-43-18-11-13-20-45-84-66(76)5-2)33-32-55(56)49-64(57)89-71(81)54-30-28-52(29-31-54)69(79)87-61-40-36-59(37-41-61)83-44-19-12-14-21-46-85-67(77)6-3/h1,5-6,15-16,22-23,32-41,47-54H,2-3,11-14,18-21,24-31,43-46H2/b73-50+.

What are the key properties of 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1232.42 g/mol, XLogP of 12.86, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[7-[(E)-[1,3-benzothiazol-2-yl(octa-1,3,5,7-tetraynyl)hydrazinylidene]methyl]-6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxynaphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 135225719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).