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

C84H99N3O16S — CID 154623973

IUPAC10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(CCCCCCCCCCOC(=O)C4c5ccccc5-c5ccccc54)c4nc5ccccc5s4)c3)CC2)cc1
InChIInChI=1S/C84H99N3O16S/c1-3-78(88)95-54-24-13-11-22-52-93-66-41-45-68(46-42-66)100-81(90)63-37-35-62(36-38-63)60-99-103-76-50-49-70(101-82(91)64-39-33-61(34-40-64)59-98-102-69-47-43-67(44-48-69)94-53-23-12-14-25-55-96-79(89)4-2)57-65(76)58-85-87(84-86-75-31-19-20-32-77(75)104-84)51-21-9-7-5-6-8-10-26-56-97-83(92)80-73-29-17-15-27-71(73)72-28-16-18-30-74(72)80/h3-4,15-20,27-32,41-50,57-58,61-64,80H,1-2,5-14,21-26,33-40,51-56,59-60H2/b85-58+
InChIKeyIXMZNEABYPHKTH-BMGMULIRSA-N
MW1438.79 g/mol
LogP18.39
Rot. Bonds45

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)phenyl]peroxymethyl]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)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate (PubChem CID 154623973) has the molecular formula C84H99N3O16S and a molecular weight of 1438.79 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)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate.

Molecular Properties

Compound Name10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate
PubChem CID154623973
Molecular FormulaC84H99N3O16S
Molecular Weight1438.79 g/mol
Exact Mass1437.67
IUPAC Name10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(CCCCCCCCCCOC(=O)C4c5ccccc5-c5ccccc54)c4nc5ccccc5s4)c3)CC2)cc1
InChIInChI=1S/C84H99N3O16S/c1-3-78(88)95-54-24-13-11-22-52-93-66-41-45-68(46-42-66)100-81(90)63-37-35-62(36-38-63)60-99-103-76-50-49-70(101-82(91)64-39-33-61(34-40-64)59-98-102-69-47-43-67(44-48-69)94-53-23-12-14-25-55-96-79(89)4-2)57-65(76)58-85-87(84-86-75-31-19-20-32-77(75)104-84)51-21-9-7-5-6-8-10-26-56-97-83(92)80-73-29-17-15-27-71(73)72-28-16-18-30-74(72)80/h3-4,15-20,27-32,41-50,57-58,61-64,80H,1-2,5-14,21-26,33-40,51-56,59-60H2/b85-58+
InChIKeyIXMZNEABYPHKTH-BMGMULIRSA-N
XLogP18.39
TPSA215.37 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds45
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.79
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}

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

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Related Compounds

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
[3-[(E)-[1,3-benzothiazol-2-yl-[8-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]oxyoctyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl-[8-(2-naphthalen-1-ylacetyl)oxyoctyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate;4-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]butyl 9H-fluorene-9-carboxylate
CID 172973174
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate
CID 154623915
[3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
CID 153475953
[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-ethylperoxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate;4-O-[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 172935249
[3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
CID 134410998
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 129146598
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(12-prop-2-enoyloxydodecoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187889
4-O-[3-[[1,3-benzothiazol-2-yl(2-phenoxyethyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123723722
[3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde
CID 172916804
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 130417133
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 139537963

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)phenyl]peroxymethyl]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)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate (CID 154623973) 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)phenyl]peroxymethyl]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)phenyl]peroxymethyl]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)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(CCCCCCCCCCOC(=O)C4c5ccccc5-c5ccccc54)c4nc5ccccc5s4)c3)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)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate?
The InChIKey is IXMZNEABYPHKTH-BMGMULIRSA-N. The full InChI is InChI=1S/C84H99N3O16S/c1-3-78(88)95-54-24-13-11-22-52-93-66-41-45-68(46-42-66)100-81(90)63-37-35-62(36-38-63)60-99-103-76-50-49-70(101-82(91)64-39-33-61(34-40-64)59-98-102-69-47-43-67(44-48-69)94-53-23-12-14-25-55-96-79(89)4-2)57-65(76)58-85-87(84-86-75-31-19-20-32-77(75)104-84)51-21-9-7-5-6-8-10-26-56-97-83(92)80-73-29-17-15-27-71(73)72-28-16-18-30-74(72)80/h3-4,15-20,27-32,41-50,57-58,61-64,80H,1-2,5-14,21-26,33-40,51-56,59-60H2/b85-58+.
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)phenyl]peroxymethyl]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)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate has a molecular weight of 1438.79 g/mol, XLogP of 18.39, 45 rotatable bonds, 0 hydrogen bond donors, and 20 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)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate is sourced from PubChem (CID 154623973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).