10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate

C83H97N3O15S — CID 154623925

About 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate

10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate (PubChem CID 154623925) has the molecular formula C83H97N3O15S and a molecular weight of 1408.76 g/mol. Its IUPAC name is 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate.

Molecular Properties

• Compound Name: 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate
• PubChem CID: 154623925
• Molecular Formula: C83H97N3O15S
• Molecular Weight: 1408.76 g/mol
• Exact Mass: 1407.66
• IUPAC Name: 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COOc3ccc(OC(=O)C4CCC(Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N/N(CCCCCCCCCCOC(=O)C3c4ccccc4-c4ccccc43)c3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C83H97N3O15S/c1-3-77(87)94-54-24-13-11-22-52-92-64-41-45-67(46-42-64)98-66-39-37-62(38-40-66)81(90)100-69-49-50-75(101-97-59-60-33-35-61(36-34-60)80(89)99-68-47-43-65(44-48-68)93-53-23-12-14-25-55-95-78(88)4-2)63(57-69)58-84-86(83-85-74-31-19-20-32-76(74)102-83)51-21-9-7-5-6-8-10-26-56-96-82(91)79-72-29-17-15-27-70(72)71-28-16-18-30-73(71)79/h3-4,15-20,27-32,41-50,57-58,60-62,66,79H,1-2,5-14,21-26,33-40,51-56,59H2/b84-58+
• InChIKey: GPENJSZCRIFMOX-HFPDCYNNSA-N
• XLogP: 18.22
• TPSA: 206.14 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.76
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate?

The IUPAC name of 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate (CID 154623925) is 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate.

What is the SMILES notation for 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate?

The canonical SMILES for 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COOc3ccc(OC(=O)C4CCC(Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N/N(CCCCCCCCCCOC(=O)C3c4ccccc4-c4ccccc43)c3nc4ccccc4s3)CC2)cc1.

What is the InChIKey of 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate?

The InChIKey is GPENJSZCRIFMOX-HFPDCYNNSA-N. The full InChI is InChI=1S/C83H97N3O15S/c1-3-77(87)94-54-24-13-11-22-52-92-64-41-45-67(46-42-64)98-66-39-37-62(38-40-66)81(90)100-69-49-50-75(101-97-59-60-33-35-61(36-34-60)80(89)99-68-47-43-65(44-48-68)93-53-23-12-14-25-55-95-78(88)4-2)63(57-69)58-84-86(83-85-74-31-19-20-32-76(74)102-83)51-21-9-7-5-6-8-10-26-56-96-82(91)79-72-29-17-15-27-70(72)71-28-16-18-30-73(71)79/h3-4,15-20,27-32,41-50,57-58,60-62,66,79H,1-2,5-14,21-26,33-40,51-56,59H2/b84-58+.

What are the key properties of 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate?

10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate has a molecular weight of 1408.76 g/mol, XLogP of 18.22, 43 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate is sourced from PubChem (CID 154623925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).