4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate

C168H182N4O42S4 — CID 164961177

About 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate

4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 164961177) has the molecular formula C168H182N4O42S4 and a molecular weight of 3057.56 g/mol. Its IUPAC name is 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
• PubChem CID: 164961177
• Molecular Formula: C168H182N4O42S4
• Molecular Weight: 3057.56 g/mol
• Exact Mass: 3055.11
• IUPAC Name: 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(C(=O)C(=O)c5ccc(OCCCCCCCCCCCOC(=O)C=C)cc5)cc4)c4c3SC(c3ccc([N+](=O)[O-])cc3)N4)CC2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(C(=O)C(=O)c5ccc(OCOC(=O)C=C)cc5)cc4)c4sc(=S)sc34)CC2)cc1.[C-]#[N+]C(C#N)=C1Cc2c(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2C1
• InChI: InChI=1S/C70H80N2O16S.C54H68N2O12.C44H34O14S3/c1-3-61(73)84-47-21-17-13-9-5-7-11-15-19-45-82-56-37-33-50(34-38-56)65(76)64(75)49-23-25-53(26-24-49)69(78)87-59-43-44-60(66-63(59)71-67(89-66)51-31-35-55(36-32-51)72(80)81)88-70(79)54-29-27-52(28-30-54)68(77)86-58-41-39-57(40-42-58)83-46-20-16-12-8-6-10-14-18-22-48-85-62(74)4-2;1-4-49(57)63-28-6-8-30-65-51(59)39-18-10-35(11-19-39)37-14-22-41(23-15-37)53(61)67-47-26-27-48(45-33-43(32-44(45)47)46(34-55)56-3)68-54(62)42-24-16-38(17-25-42)36-12-20-40(21-13-36)52(60)66-31-9-7-29-64-50(58)5-2;1-3-35(45)54-23-52-30-15-13-26(14-16-30)38(48)37(47)25-5-7-28(8-6-25)42(50)57-33-21-22-34(40-39(33)60-44(59)61-40)58-43(51)29-11-9-27(10-12-29)41(49)56-32-19-17-31(18-20-32)53-24-55-36(46)4-2/h3-4,23-26,31-44,52,54,67,71H,1-2,5-22,27-30,45-48H2;4-5,26-27,35-42H,1-2,6-25,28-33H2;3-8,13-22,27,29H,1-2,9-12,23-24H2
• InChIKey: BVZFMCLMEAGFJV-UHFFFAOYSA-N
• XLogP: 33.70
• TPSA: 609.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 48
• Rotatable Bonds: 76
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3057.56
LogP ≤ 5	33.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate?

The IUPAC name of 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate (CID 164961177) is 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate.

What is the SMILES notation for 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate?

The canonical SMILES for 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(C(=O)C(=O)c5ccc(OCCCCCCCCCCCOC(=O)C=C)cc5)cc4)c4c3SC(c3ccc([N+](=O)[O-])cc3)N4)CC2)cc1.C=CC(=O)OCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(C(=O)C(=O)c5ccc(OCOC(=O)C=C)cc5)cc4)c4sc(=S)sc34)CC2)cc1.[C-]#[N+]C(C#N)=C1Cc2c(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)ccc(OC(=O)C3CCC(C4CCC(C(=O)OCCCCOC(=O)C=C)CC4)CC3)c2C1.

What is the InChIKey of 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate?

The InChIKey is BVZFMCLMEAGFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H80N2O16S.C54H68N2O12.C44H34O14S3/c1-3-61(73)84-47-21-17-13-9-5-7-11-15-19-45-82-56-37-33-50(34-38-56)65(76)64(75)49-23-25-53(26-24-49)69(78)87-59-43-44-60(66-63(59)71-67(89-66)51-31-35-55(36-32-51)72(80)81)88-70(79)54-29-27-52(28-30-54)68(77)86-58-41-39-57(40-42-58)83-46-20-16-12-8-6-10-14-18-22-48-85-62(74)4-2;1-4-49(57)63-28-6-8-30-65-51(59)39-18-10-35(11-19-39)37-14-22-41(23-15-37)53(61)67-47-26-27-48(45-33-43(32-44(45)47)46(34-55)56-3)68-54(62)42-24-16-38(17-25-42)36-12-20-40(21-13-36)52(60)66-31-9-7-29-64-50(58)5-2;1-3-35(45)54-23-52-30-15-13-26(14-16-30)38(48)37(47)25-5-7-28(8-6-25)42(50)57-33-21-22-34(40-39(33)60-44(59)61-40)58-43(51)29-11-9-27(10-12-29)41(49)56-32-19-17-31(18-20-32)53-24-55-36(46)4-2/h3-4,23-26,31-44,52,54,67,71H,1-2,5-22,27-30,45-48H2;4-5,26-27,35-42H,1-2,6-25,28-33H2;3-8,13-22,27,29H,1-2,9-12,23-24H2.

What are the key properties of 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate?

4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 3057.56 g/mol, XLogP of 33.70, 76 rotatable bonds, 1 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-(4-nitrophenyl)-4-[4-[2-oxo-2-[4-(11-prop-2-enoyloxyundecoxy)phenyl]acetyl]benzoyl]oxy-2,3-dihydro-1,3-benzothiazol-7-yl] 1-O-[4-(11-prop-2-enoyloxyundecoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[4-[4-[2-oxo-2-[4-(prop-2-enoyloxymethoxy)phenyl]acetyl]benzoyl]oxy-2-sulfanylidene-1,3-benzodithiol-7-yl] 1-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-prop-2-enoyloxybutyl 4-[4-[[2-[cyano(isocyano)methylidene]-7-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexanecarbonyl]oxy-1,3-dihydroinden-4-yl]oxycarbonyl]cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 164961177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).