benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium

C116H156F6N6O14S2U2-12 — CID 139123350

About benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium

benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium (PubChem CID 139123350) has the molecular formula C116H156F6N6O14S2U2-12 and a molecular weight of 2512.73 g/mol. Its IUPAC name is benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium.

Molecular Properties

• Compound Name: benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium
• PubChem CID: 139123350
• Molecular Formula: C116H156F6N6O14S2U2-12
• Molecular Weight: 2512.73 g/mol
• Exact Mass: 2511.21
• IUPAC Name: benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium
• SMILES: Cc1cc(CN2CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CC2)c([O-])c(CC(C)(C)C)c1.Cc1cc(CN2CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CC2)c([O-])c(CC(C)(C)C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-2].[O-2].[U].[U].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/2C45H69N3O3.4C6H6.2CHF3O3S.2O.2U/c2*1-31-19-34(25-43(4,5)6)40(49)37(22-31)28-46-13-15-47(29-38-23-32(2)20-35(41(38)50)26-44(7,8)9)17-18-48(16-14-46)30-39-24-33(3)21-36(42(39)51)27-45(10,11)12;4*1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;;;;/h2*19-24,49-51H,13-18,25-30H2,1-12H3;4*1-6H;2*(H,5,6,7);;;;/q;;;;;;;;2*-2;;/p-8
• InChIKey: OQKZTWPCZIDKBZ-UHFFFAOYSA-F
• XLogP: 21.45
• TPSA: 329.20 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2512.73
LogP ≤ 5	21.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium?

The IUPAC name of benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium (CID 139123350) is benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium.

What is the SMILES notation for benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium?

The canonical SMILES for benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium is Cc1cc(CN2CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CC2)c([O-])c(CC(C)(C)C)c1.Cc1cc(CN2CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CCN(Cc3cc(C)cc(CC(C)(C)C)c3[O-])CC2)c([O-])c(CC(C)(C)C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-2].[O-2].[U].[U].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium?

The InChIKey is OQKZTWPCZIDKBZ-UHFFFAOYSA-F. The full InChI is InChI=1S/2C45H69N3O3.4C6H6.2CHF3O3S.2O.2U/c2*1-31-19-34(25-43(4,5)6)40(49)37(22-31)28-46-13-15-47(29-38-23-32(2)20-35(41(38)50)26-44(7,8)9)17-18-48(16-14-46)30-39-24-33(3)21-36(42(39)51)27-45(10,11)12;4*1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;;;;/h2*19-24,49-51H,13-18,25-30H2,1-12H3;4*1-6H;2*(H,5,6,7);;;;/q;;;;;;;;2*-2;;/p-8.

What are the key properties of benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium?

benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium has a molecular weight of 2512.73 g/mol, XLogP of 21.45, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium is sourced from PubChem (CID 139123350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).