3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium

C106H110N8O11U-6 — CID 56642049

About 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium

3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium (PubChem CID 56642049) has the molecular formula C106H110N8O11U-6 and a molecular weight of 1910.12 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium.

Molecular Properties

• Compound Name: 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium
• PubChem CID: 56642049
• Molecular Formula: C106H110N8O11U-6
• Molecular Weight: 1910.12 g/mol
• Exact Mass: 1908.88
• IUPAC Name: 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium
• SMILES: CCCCCCC1c2cc3c(O)cc2Oc2nc4ccccc4nc2Oc2cc4c(cc21)C(CCCCCC)c1cc2c(cc1Oc1nc5ccccc5nc1O4)Oc1nc4ccccc4nc1Oc1c(cc(c([O-])c1/C=N/[C@H](c1ccccc1)[C@H](/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])c1ccccc1)C3CCCCCC)C2CCCCCC.[O-2].[O-2].[U]
• InChI: InChI=1S/C106H112N8O9.2O.U/c1-11-15-19-29-43-68-72-55-73-69(44-30-20-16-12-2)74-56-75-70(45-31-21-17-13-3)76-57-77-71(46-32-22-18-14-4)79-58-78(68)97(117)80(63-108-95(65-41-27-24-28-42-65)94(64-39-25-23-26-40-64)107-62-66-53-67(105(5,6)7)54-81(96(66)116)106(8,9)10)98(79)123-104-103(113-86-51-37-38-52-87(86)114-104)122-93(77)61-92(76)121-102-101(111-84-49-35-36-50-85(84)112-102)120-91(75)60-90(74)119-100-99(118-89(73)59-88(72)115)109-82-47-33-34-48-83(82)110-100;;;/h23-28,33-42,47-63,68-71,94-95,115-117H,11-22,29-32,43-46H2,1-10H3;;;/q;2*-2;/p-2/b107-62+,108-63+;;;/t68?,69?,70?,71?,94-,95-;;;/m1.../s1
• InChIKey: WKSORMSPUUUMLV-LAQQBTJSSA-L
• XLogP: 27.16
• TPSA: 280.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.12
LogP ≤ 5	27.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium?

The IUPAC name of 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium (CID 56642049) is 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium.

What is the SMILES notation for 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium?

The canonical SMILES for 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium is CCCCCCC1c2cc3c(O)cc2Oc2nc4ccccc4nc2Oc2cc4c(cc21)C(CCCCCC)c1cc2c(cc1Oc1nc5ccccc5nc1O4)Oc1nc4ccccc4nc1Oc1c(cc(c([O-])c1/C=N/[C@H](c1ccccc1)[C@H](/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])c1ccccc1)C3CCCCCC)C2CCCCCC.[O-2].[O-2].[U].

What is the InChIKey of 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium?

The InChIKey is WKSORMSPUUUMLV-LAQQBTJSSA-L. The full InChI is InChI=1S/C106H112N8O9.2O.U/c1-11-15-19-29-43-68-72-55-73-69(44-30-20-16-12-2)74-56-75-70(45-31-21-17-13-3)76-57-77-71(46-32-22-18-14-4)79-58-78(68)97(117)80(63-108-95(65-41-27-24-28-42-65)94(64-39-25-23-26-40-64)107-62-66-53-67(105(5,6)7)54-81(96(66)116)106(8,9)10)98(79)123-104-103(113-86-51-37-38-52-87(86)114-104)122-93(77)61-92(76)121-102-101(111-84-49-35-36-50-85(84)112-102)120-91(75)60-90(74)119-100-99(118-89(73)59-88(72)115)109-82-47-33-34-48-83(82)110-100;;;/h23-28,33-42,47-63,68-71,94-95,115-117H,11-22,29-32,43-46H2,1-10H3;;;/q;2*-2;/p-2/b107-62+,108-63+;;;/t68?,69?,70?,71?,94-,95-;;;/m1.../s1.

What are the key properties of 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium?

3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium has a molecular weight of 1910.12 g/mol, XLogP of 27.16, 27 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-53,57,61,64-tetrahexyl-49-hydroxy-5,16,20,31,35,46-hexaoxa-7,14,22,29,37,44-hexazatetradecacyclo[48.13.1.04,62.06,15.08,13.017,60.019,58.021,30.023,28.032,56.034,54.036,45.038,43.047,52]tetrahexaconta-1(63),2,4(62),6,8,10,12,14,17(60),18,21,23,25,27,29,32(56),33,36,38,40,42,44,47(52),48,50,54,58-heptacosaen-2-olate;bis(oxygen(2-));uranium is sourced from PubChem (CID 56642049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).