2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+)

C63H102N3O3U — CID 139119863

About 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+)

2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+) (PubChem CID 139119863) has the molecular formula C63H102N3O3U and a molecular weight of 1187.56 g/mol. Its IUPAC name is 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+).

Molecular Properties

• Compound Name: 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+)
• PubChem CID: 139119863
• Molecular Formula: C63H102N3O3U
• Molecular Weight: 1187.56 g/mol
• Exact Mass: 1186.84
• IUPAC Name: 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+)
• SMILES: CC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.CC1CCCC1.CC1CCCC1.[U+3]
• InChI: InChI=1S/C51H81N3O3.2C6H12.U/c1-46(2,3)37-25-34(43(55)40(28-37)49(10,11)12)31-52-19-21-53(32-35-26-38(47(4,5)6)29-41(44(35)56)50(13,14)15)23-24-54(22-20-52)33-36-27-39(48(7,8)9)30-42(45(36)57)51(16,17)18;2*1-6-4-2-3-5-6;/h25-30,55-57H,19-24,31-33H2,1-18H3;2*6H,2-5H2,1H3;/q;;;+3/p-3
• InChIKey: DMSJXADFFKZNEY-UHFFFAOYSA-K
• XLogP: 13.91
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.56
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+)?

The IUPAC name of 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+) (CID 139119863) is 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+).

What is the SMILES notation for 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+)?

The canonical SMILES for 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+) is CC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.CC1CCCC1.CC1CCCC1.[U+3].

What is the InChIKey of 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+)?

The InChIKey is DMSJXADFFKZNEY-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H81N3O3.2C6H12.U/c1-46(2,3)37-25-34(43(55)40(28-37)49(10,11)12)31-52-19-21-53(32-35-26-38(47(4,5)6)29-41(44(35)56)50(13,14)15)23-24-54(22-20-52)33-36-27-39(48(7,8)9)30-42(45(36)57)51(16,17)18;2*1-6-4-2-3-5-6;/h25-30,55-57H,19-24,31-33H2,1-18H3;2*6H,2-5H2,1H3;/q;;;+3/p-3.

What are the key properties of 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+)?

2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+) has a molecular weight of 1187.56 g/mol, XLogP of 13.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclopentane);uranium(3+) is sourced from PubChem (CID 139119863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).