[1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C182H181F3N8O27S2 — CID 172984976

About [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 172984976) has the molecular formula C182H181F3N8O27S2 and a molecular weight of 3033.61 g/mol. Its IUPAC name is [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 172984976
• Molecular Formula: C182H181F3N8O27S2
• Molecular Weight: 3033.61 g/mol
• Exact Mass: 3031.24
• IUPAC Name: [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=C(C(=O)OCCOC1CCC(C2CCC(C(=O)Oc3ccc4c(/C=N/N(CCCCCCCC)c5cc6c(ccc7ccccc76)s5)c(OC(=O)c5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)cc5)ccc4c3)CC2)CC1)C(F)(F)F.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C)cc4C)cc3/C=N/Nc3nc4ccccc4o3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(CCC(=O)Oc4ccc(OCc5ccccc5)cc4)cc3)cc2/C=N/N(C(=O)C=C)c2nc(-c3ccc4ccccc4c3)cs2)cc1
• InChI: InChI=1S/C74H85F3N2O7S.C62H55N3O10S.C46H41N3O10/c1-4-6-8-9-10-14-44-79(70-48-66-64-17-13-12-16-58(64)37-43-69(66)87-70)78-49-67-65-41-40-63(85-72(81)59-30-26-56(27-31-59)57-34-38-62(39-35-57)83-45-46-84-71(80)50(3)74(75,76)77)47-61(65)36-42-68(67)86-73(82)60-32-28-55(29-33-60)54-24-22-53(23-25-54)52-20-18-51(19-21-52)15-11-7-5-2;1-3-58(66)65(62-64-56(43-76-62)50-23-22-47-16-10-11-17-49(47)39-50)63-40-51-38-46(20-34-57(51)75-61(69)48-24-28-52(29-25-48)70-36-12-5-6-13-37-71-59(67)4-2)42-73-53-26-18-44(19-27-53)21-35-60(68)74-55-32-30-54(31-33-55)72-41-45-14-8-7-9-15-45;1-4-42(50)55-26-10-6-5-9-25-54-36-19-14-32(15-20-36)43(51)56-37-21-16-33(17-22-37)44(52)58-40-24-18-34(45(53)57-39-23-13-30(2)27-31(39)3)28-35(40)29-47-49-46-48-38-11-7-8-12-41(38)59-46/h12-13,16-17,22-25,28-29,32-33,36-37,40-43,47-49,51-52,56-57,59,62H,3-11,14-15,18-21,26-27,30-31,34-35,38-39,44-46H2,1-2H3;3-4,7-11,14-20,22-34,38-40,43H,1-2,5-6,12-13,21,35-37,41-42H2;4,7-8,11-24,27-29H,1,5-6,9-10,25-26H2,2-3H3,(H,48,49)/b78-49+;63-40+;47-29+
• InChIKey: NHNGGFUERMLUAT-GOUOCXKKSA-N
• XLogP: 42.41
• TPSA: 420.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 70
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3033.61
LogP ≤ 5	42.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

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 [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 172984976) is [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=C(C(=O)OCCOC1CCC(C2CCC(C(=O)Oc3ccc4c(/C=N/N(CCCCCCCC)c5cc6c(ccc7ccccc76)s5)c(OC(=O)c5ccc(-c6ccc(C7CCC(CCCCC)CC7)cc6)cc5)ccc4c3)CC2)CC1)C(F)(F)F.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C)cc4C)cc3/C=N/Nc3nc4ccccc4o3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(CCC(=O)Oc4ccc(OCc5ccccc5)cc4)cc3)cc2/C=N/N(C(=O)C=C)c2nc(-c3ccc4ccccc4c3)cs2)cc1.

What is the InChIKey of [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is NHNGGFUERMLUAT-GOUOCXKKSA-N. The full InChI is InChI=1S/C74H85F3N2O7S.C62H55N3O10S.C46H41N3O10/c1-4-6-8-9-10-14-44-79(70-48-66-64-17-13-12-16-58(64)37-43-69(66)87-70)78-49-67-65-41-40-63(85-72(81)59-30-26-56(27-31-59)57-34-38-62(39-35-57)83-45-46-84-71(80)50(3)74(75,76)77)47-61(65)36-42-68(67)86-73(82)60-32-28-55(29-33-60)54-24-22-53(23-25-54)52-20-18-51(19-21-52)15-11-7-5-2;1-3-58(66)65(62-64-56(43-76-62)50-23-22-47-16-10-11-17-49(47)39-50)63-40-51-38-46(20-34-57(51)75-61(69)48-24-28-52(29-25-48)70-36-12-5-6-13-37-71-59(67)4-2)42-73-53-26-18-44(19-27-53)21-35-60(68)74-55-32-30-54(31-33-55)72-41-45-14-8-7-9-15-45;1-4-42(50)55-26-10-6-5-9-25-54-36-19-14-32(15-20-36)43(51)56-37-21-16-33(17-22-37)44(52)58-40-24-18-34(45(53)57-39-23-13-30(2)27-31(39)3)28-35(40)29-47-49-46-48-38-11-7-8-12-41(38)59-46/h12-13,16-17,22-25,28-29,32-33,36-37,40-43,47-49,51-52,56-57,59,62H,3-11,14-15,18-21,26-27,30-31,34-35,38-39,44-46H2,1-2H3;3-4,7-11,14-20,22-34,38-40,43H,1-2,5-6,12-13,21,35-37,41-42H2;4,7-8,11-24,27-29H,1,5-6,9-10,25-26H2,2-3H3,(H,48,49)/b78-49+;63-40+;47-29+.

What are the key properties of [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 3033.61 g/mol, XLogP of 42.41, 70 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(E)-[benzo[e][1]benzothiol-2-yl(octyl)hydrazinylidene]methyl]-6-[4-[4-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethoxy]cyclohexyl]cyclohexanecarbonyl]oxynaphthalen-2-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate;(2,4-dimethylphenyl) 3-[(E)-(1,3-benzoxazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxybenzoate;[2-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[[4-[3-oxo-3-(4-phenylmethoxyphenoxy)propyl]phenoxy]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 172984976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).