2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+)

C64H96N4O9U — CID 139143777

About 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+)

2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+) (PubChem CID 139143777) has the molecular formula C64H96N4O9U and a molecular weight of 1303.52 g/mol. Its IUPAC name is 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+).

Molecular Properties

• Compound Name: 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+)
• PubChem CID: 139143777
• Molecular Formula: C64H96N4O9U
• Molecular Weight: 1303.52 g/mol
• Exact Mass: 1302.77
• IUPAC Name: 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+)
• SMILES: C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c([O-])c(CN2CCN(Cc3cc(C)cc(C)c3[O-])CCN(Cc3cc(C)cc(C)c3[O-])CCN(Cc3cc(C)cc(C)c3[O-])CC2)c1.[U+4]
• InChI: InChI=1S/C44H60N4O4.5C4H8O.U/c1-29-17-33(5)41(49)37(21-29)25-45-9-11-46(26-38-22-30(2)18-34(6)42(38)50)13-15-48(28-40-24-32(4)20-36(8)44(40)52)16-14-47(12-10-45)27-39-23-31(3)19-35(7)43(39)51;5*1-2-4-5-3-1;/h17-24,49-52H,9-16,25-28H2,1-8H3;5*1-4H2;/q;;;;;;+4/p-4
• InChIKey: FJGLCCXCXMZFIS-UHFFFAOYSA-J
• XLogP: 8.75
• TPSA: 151.35 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.52
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+)?

The IUPAC name of 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+) (CID 139143777) is 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+).

What is the SMILES notation for 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+)?

The canonical SMILES for 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+) is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c([O-])c(CN2CCN(Cc3cc(C)cc(C)c3[O-])CCN(Cc3cc(C)cc(C)c3[O-])CCN(Cc3cc(C)cc(C)c3[O-])CC2)c1.[U+4].

What is the InChIKey of 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+)?

The InChIKey is FJGLCCXCXMZFIS-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H60N4O4.5C4H8O.U/c1-29-17-33(5)41(49)37(21-29)25-45-9-11-46(26-38-22-30(2)18-34(6)42(38)50)13-15-48(28-40-24-32(4)20-36(8)44(40)52)16-14-47(12-10-45)27-39-23-31(3)19-35(7)43(39)51;5*1-2-4-5-3-1;/h17-24,49-52H,9-16,25-28H2,1-8H3;5*1-4H2;/q;;;;;;+4/p-4.

What are the key properties of 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+)?

2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+) has a molecular weight of 1303.52 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+) is sourced from PubChem (CID 139143777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).