[2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane

C172H184N10O47S2 — CID 172972541

About [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane

[2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane (PubChem CID 172972541) has the molecular formula C172H184N10O47S2 and a molecular weight of 3207.52 g/mol. Its IUPAC name is [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane.

Molecular Properties

• Compound Name: [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane
• PubChem CID: 172972541
• Molecular Formula: C172H184N10O47S2
• Molecular Weight: 3207.52 g/mol
• Exact Mass: 3205.18
• IUPAC Name: [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane
• SMILES: C.C.C.C.C.C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/NC2c3ccccc3C3C=CC=CC32)cc1)OC(=O)C=C.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(/N=N/c5ccc(C#N)cc5)sc34)CC2)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(/N=N/c5ccc([N+](=O)[O-])cc5)sc34)CC2)cc1
• InChI: InChI=1S/C57H54N4O16S.C56H54N4O18S.C53H52N2O13.6CH4/c1-4-48(62)71-33-46(74-50(64)6-3)32-70-42-20-24-44(25-21-42)75-55(67)39-13-15-40(16-14-39)56(68)77-47-28-17-36(52-51(47)59-57(78-52)61-60-41-18-7-35(31-58)8-19-41)29-30-69-53(65)37-9-11-38(12-10-37)54(66)76-45-26-22-43(23-27-45)72-34-73-49(63)5-2;1-4-47(61)72-32-45(75-49(63)6-3)31-71-41-20-24-43(25-21-41)76-54(66)37-11-13-38(14-12-37)55(67)78-46-28-15-34(51-50(46)57-56(79-51)59-58-39-16-18-40(19-17-39)60(68)69)29-30-70-52(64)35-7-9-36(10-8-35)53(65)77-44-26-22-42(23-27-44)73-33-74-48(62)5-2;1-4-48(56)62-29-12-11-28-61-33-42(67-50(58)6-3)34-64-40-22-20-38(21-23-40)53(60)68-47-26-17-36(27-30-63-52(59)37-18-24-41(25-19-37)65-35-66-49(57)5-2)31-39(47)32-54-55-51-45-15-9-7-13-43(45)44-14-8-10-16-46(44)51;;;;;;/h4-8,17-28,37-40,46H,1-3,9-16,29-30,32-34H2;4-6,15-28,35-38,45H,1-3,7-14,29-33H2;4-10,13-26,31-32,42-43,45,51,55H,1-3,11-12,27-30,33-35H2;6*1H4/b61-60+;59-58+;54-32+
• InChIKey: UXLWDSDZYQGQQO-ZNIQZLRKSA-N
• XLogP: 31.07
• TPSA: 730.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 58
• Rotatable Bonds: 75
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3207.52
LogP ≤ 5	31.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane?

The IUPAC name of [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane (CID 172972541) is [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane.

What is the SMILES notation for [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane?

The canonical SMILES for [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane is C.C.C.C.C.C.C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/NC2c3ccccc3C3C=CC=CC32)cc1)OC(=O)C=C.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(/N=N/c5ccc(C#N)cc5)sc34)CC2)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(/N=N/c5ccc([N+](=O)[O-])cc5)sc34)CC2)cc1.

What is the InChIKey of [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane?

The InChIKey is UXLWDSDZYQGQQO-ZNIQZLRKSA-N. The full InChI is InChI=1S/C57H54N4O16S.C56H54N4O18S.C53H52N2O13.6CH4/c1-4-48(62)71-33-46(74-50(64)6-3)32-70-42-20-24-44(25-21-42)75-55(67)39-13-15-40(16-14-39)56(68)77-47-28-17-36(52-51(47)59-57(78-52)61-60-41-18-7-35(31-58)8-19-41)29-30-69-53(65)37-9-11-38(12-10-37)54(66)76-45-26-22-43(23-27-45)72-34-73-49(63)5-2;1-4-47(61)72-32-45(75-49(63)6-3)31-71-41-20-24-43(25-21-41)76-54(66)37-11-13-38(14-12-37)55(67)78-46-28-15-34(51-50(46)57-56(79-51)59-58-39-16-18-40(19-17-39)60(68)69)29-30-70-52(64)35-7-9-36(10-8-35)53(65)77-44-26-22-42(23-27-44)73-33-74-48(62)5-2;1-4-48(56)62-29-12-11-28-61-33-42(67-50(58)6-3)34-64-40-22-20-38(21-23-40)53(60)68-47-26-17-36(27-30-63-52(59)37-18-24-41(25-19-37)65-35-66-49(57)5-2)31-39(47)32-54-55-51-45-15-9-7-13-43(45)44-14-8-10-16-46(44)51;;;;;;/h4-8,17-28,37-40,46H,1-3,9-16,29-30,32-34H2;4-6,15-28,35-38,45H,1-3,7-14,29-33H2;4-10,13-26,31-32,42-43,45,51,55H,1-3,11-12,27-30,33-35H2;6*1H4/b61-60+;59-58+;54-32+;;;;;;.

What are the key properties of [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane?

[2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane has a molecular weight of 3207.52 g/mol, XLogP of 31.07, 75 rotatable bonds, 1 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(9,9a-dihydro-4aH-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;1-O-[2-[2-[(4-cyanophenyl)diazenyl]-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;1-O-[2-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-[(4-nitrophenyl)diazenyl]-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] cyclohexane-1,4-dicarboxylate;methane is sourced from PubChem (CID 172972541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).