1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane

C171H168N4O46S3 — CID 172986512

About 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane

1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane (PubChem CID 172986512) has the molecular formula C171H168N4O46S3 and a molecular weight of 3111.41 g/mol. Its IUPAC name is 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane.

Molecular Properties

• Compound Name: 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane
• PubChem CID: 172986512
• Molecular Formula: C171H168N4O46S3
• Molecular Weight: 3111.41 g/mol
• Exact Mass: 3109.01
• IUPAC Name: 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane
• SMILES: C.C.C.C.C.C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc5)CC4)c4nc(-c5ccc(C#N)cc5)sc34)CC2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3c4c(c(OC(=O)C5CCC(C(=O)Oc6ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc6)CC5)c5ccccc35)SC(C3C(=O)c5ccccc5C3=O)S4)CC2)cc1
• InChI: InChI=1S/C61H54O18S2.C57H54N2O16S.C47H36N2O12.6CH4/c1-4-47(62)72-32-42(75-49(64)6-3)31-71-38-23-27-40(28-24-38)76-57(67)34-15-19-36(20-16-34)59(69)78-53-45-13-9-10-14-46(45)54(56-55(53)80-61(81-56)50-51(65)43-11-7-8-12-44(43)52(50)66)79-60(70)37-21-17-35(18-22-37)58(68)77-41-29-25-39(26-30-41)73-33-74-48(63)5-2;1-4-48(60)69-33-46(72-50(62)6-3)32-68-42-20-24-44(25-21-42)73-56(65)40-15-17-41(18-16-40)57(66)75-47-28-19-36(52-51(47)59-53(76-52)37-9-7-35(31-58)8-10-37)29-30-67-54(63)38-11-13-39(14-12-38)55(64)74-45-26-22-43(23-27-45)70-34-71-49(61)5-2;1-4-42(50)56-28-36(59-44(52)6-3)27-55-33-19-15-31(16-20-33)47(54)61-41-24-23-35(60-46(53)30-17-21-34(22-18-30)57-29-58-43(51)5-2)25-32(41)26-48-49-45-39-13-9-7-11-37(39)38-12-8-10-14-40(38)45;;;;;;/h4-14,23-30,34-37,42,50,61H,1-3,15-22,31-33H2;4-10,19-28,38-41,46H,1-3,11-18,29-30,32-34H2;4-26,36H,1-3,27-29H2;6*1H4/b;;48-26+
• InChIKey: QOFLFSKZDPAAQD-HEEWQZSHSA-N
• XLogP: 29.95
• TPSA: 650.62 Ų
• H-Bond Acceptors: 53
• Rotatable Bonds: 62
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3111.41
LogP ≤ 5	29.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane?

The IUPAC name of 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane (CID 172986512) is 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane.

What is the SMILES notation for 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane?

The canonical SMILES for 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane is C.C.C.C.C.C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc5)CC4)c4nc(-c5ccc(C#N)cc5)sc34)CC2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3c4c(c(OC(=O)C5CCC(C(=O)Oc6ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc6)CC5)c5ccccc35)SC(C3C(=O)c5ccccc5C3=O)S4)CC2)cc1.

What is the InChIKey of 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane?

The InChIKey is QOFLFSKZDPAAQD-HEEWQZSHSA-N. The full InChI is InChI=1S/C61H54O18S2.C57H54N2O16S.C47H36N2O12.6CH4/c1-4-47(62)72-32-42(75-49(64)6-3)31-71-38-23-27-40(28-24-38)76-57(67)34-15-19-36(20-16-34)59(69)78-53-45-13-9-10-14-46(45)54(56-55(53)80-61(81-56)50-51(65)43-11-7-8-12-44(43)52(50)66)79-60(70)37-21-17-35(18-22-37)58(68)77-41-29-25-39(26-30-41)73-33-74-48(63)5-2;1-4-48(60)69-33-46(72-50(62)6-3)32-68-42-20-24-44(25-21-42)73-56(65)40-15-17-41(18-16-40)57(66)75-47-28-19-36(52-51(47)59-53(76-52)37-9-7-35(31-58)8-10-37)29-30-67-54(63)38-11-13-39(14-12-38)55(64)74-45-26-22-43(23-27-45)70-34-71-49(61)5-2;1-4-42(50)56-28-36(59-44(52)6-3)27-55-33-19-15-31(16-20-33)47(54)61-41-24-23-35(60-46(53)30-17-21-34(22-18-30)57-29-58-43(51)5-2)25-32(41)26-48-49-45-39-13-9-7-11-37(39)38-12-8-10-14-40(38)45;;;;;;/h4-14,23-30,34-37,42,50,61H,1-3,15-22,31-33H2;4-10,19-28,38-41,46H,1-3,11-18,29-30,32-34H2;4-26,36H,1-3,27-29H2;6*1H4/b;;48-26+;;;;;;.

What are the key properties of 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane?

1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane has a molecular weight of 3111.41 g/mol, XLogP of 29.95, 62 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[2-(4-cyanophenyl)-4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[2-(1,3-dioxoinden-2-yl)-4-[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylcyclohexanecarbonyl]oxybenzo[f][1,3]benzodithiol-9-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;methane is sourced from PubChem (CID 172986512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).