pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+))

C91H102N6O14U2 — CID 139175875

About pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+))

pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+)) (PubChem CID 139175875) has the molecular formula C91H102N6O14U2 and a molecular weight of 1979.90 g/mol. Its IUPAC name is pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+)).

Molecular Properties

• Compound Name: pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+))
• PubChem CID: 139175875
• Molecular Formula: C91H102N6O14U2
• Molecular Weight: 1979.90 g/mol
• Exact Mass: 1978.85
• IUPAC Name: pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+))
• SMILES: CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(C)(C)c1cc2c([O-])c(c1)-c1cc(C(C)(C)C)cc(c1[O-])-c1nc3ccccc3n1Cc1cc(C(C)(C)C)cc(c1O)-c1cc(C(C)(C)C)cc(c1[O-])/C=N/c1ccccc1/N=C/2.[U+4].[U+4].c1ccncc1.c1ccncc1
• InChI: InChI=1S/C56H60N4O4.2C5H5N.5C5H8O2.2U/c1-53(2,3)35-21-32-29-57-44-17-13-14-18-45(44)58-30-33-22-36(54(4,5)6)25-41(49(33)62)42-27-38(56(10,11)12)28-43(51(42)64)52-59-46-19-15-16-20-47(46)60(52)31-34-23-37(55(7,8)9)26-40(50(34)63)39(24-35)48(32)61;2*1-2-4-6-5-3-1;5*1-4(6)3-5(2)7;;/h13-30,61-64H,31H2,1-12H3;2*1-5H;5*3,6H,1-2H3;;/q;;;;;;;;2*+4/p-8/b57-29+,58-30+;;;5*4-3-
• InChIKey: JJPHLCHNDAOFGP-SPLPTUDSSA-F
• XLogP: 13.38
• TPSA: 358.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1979.90
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+))?

The IUPAC name of pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+)) (CID 139175875) is pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+)).

What is the SMILES notation for pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+))?

The canonical SMILES for pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+)) is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(C)(C)c1cc2c([O-])c(c1)-c1cc(C(C)(C)C)cc(c1[O-])-c1nc3ccccc3n1Cc1cc(C(C)(C)C)cc(c1O)-c1cc(C(C)(C)C)cc(c1[O-])/C=N/c1ccccc1/N=C/2.[U+4].[U+4].c1ccncc1.c1ccncc1.

What is the InChIKey of pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+))?

The InChIKey is JJPHLCHNDAOFGP-SPLPTUDSSA-F. The full InChI is InChI=1S/C56H60N4O4.2C5H5N.5C5H8O2.2U/c1-53(2,3)35-21-32-29-57-44-17-13-14-18-45(44)58-30-33-22-36(54(4,5)6)25-41(49(33)62)42-27-38(56(10,11)12)28-43(51(42)64)52-59-46-19-15-16-20-47(46)60(52)31-34-23-37(55(7,8)9)26-40(50(34)63)39(24-35)48(32)61;2*1-2-4-6-5-3-1;5*1-4(6)3-5(2)7;;/h13-30,61-64H,31H2,1-12H3;2*1-5H;5*3,6H,1-2H3;;/q;;;;;;;;2*+4/p-8/b57-29+,58-30+;;;5*4-3-;;.

What are the key properties of pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+))?

pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+)) has a molecular weight of 1979.90 g/mol, XLogP of 13.38, 5 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis((Z)-4-oxopent-2-en-2-olate);bis(pyridine);14,19,34,39-tetratert-butyl-44-hydroxy-3,10,23,30-tetrazaoctacyclo[35.3.1.112,16.117,21.132,36.02,10.04,9.024,29]tetratetraconta-1(40),2,4,6,8,12(44),13,15,17,19,21(43),22,24,26,28,30,32(42),33,35,37(41),38-henicosaene-41,42,43-triolate;bis(uranium(4+)) is sourced from PubChem (CID 139175875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).