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);oxygen(2-);bis(uranium(4+))

C96H138N6O7U2 — CID 139182709

IUPACbenzene;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);oxygen(2-);bis(uranium(4+))
SMILESCc1cc(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-2].[U+4].[U+4].c1ccccc1
InChIInChI=1S/2C45H69N3O3.C6H6.O.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;1-2-4-6-5-3-1;;;/h2*19-24,49-51H,13-18,25-30H2,1-12H3;1-6H;;;/q;;;-2;2*+4/p-6
InChIKeyJCCXDUSQIYKDDR-UHFFFAOYSA-H
MW1964.25 g/mol
LogP16.40
Rot. Bonds18

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);oxygen(2-);bis(uranium(4+))

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);oxygen(2-);bis(uranium(4+)) (PubChem CID 139182709) has the molecular formula C96H138N6O7U2 and a molecular weight of 1964.25 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);oxygen(2-);bis(uranium(4+)).

Molecular Properties

Compound Namebenzene;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);oxygen(2-);bis(uranium(4+))
PubChem CID139182709
Molecular FormulaC96H138N6O7U2
Molecular Weight1964.25 g/mol
Exact Mass1963.16
IUPAC Namebenzene;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);oxygen(2-);bis(uranium(4+))
SMILESCc1cc(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-2].[U+4].[U+4].c1ccccc1
InChIInChI=1S/2C45H69N3O3.C6H6.O.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;1-2-4-6-5-3-1;;;/h2*19-24,49-51H,13-18,25-30H2,1-12H3;1-6H;;;/q;;;-2;2*+4/p-6
InChIKeyJCCXDUSQIYKDDR-UHFFFAOYSA-H
XLogP16.40
TPSA186.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.25
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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);oxygen(2-);bis(uranium(4+)) with MolForge

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Related Compounds

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
6,6',6''-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(2-(adamantan-1-yl)-4-methylphenolate)uranium(III)
CID 131888664
6,6',6''-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(2-(adamantan-1-yl)-4-methylphenolate)uranium(V)-oxide
CID 132274988
{Bis(3,5-Di-tert-butyl-2-oxidobenzyl)[2-(N,N-dimethylamino)ethyl]amine-kappa^4^N,N',O,O'}zinc(II)
CID 139059858
Bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)
CID 139108491
Tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+)
CID 139119551
2-[[4,7-Bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(cyclopentane);uranium(3+)
CID 139119861
2-[[4,7-Bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclohexane);uranium(3+)
CID 139119862
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
2-[[4,7-Bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;cyclopentane;2,2-dimethylbutane;uranium(3+)
CID 139119864
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;ethoxyethane;uranium(3+)
CID 139123340
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-));uranium
CID 139123344

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);oxygen(2-);bis(uranium(4+))?
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);oxygen(2-);bis(uranium(4+)) (CID 139182709) 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);oxygen(2-);bis(uranium(4+)).
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);oxygen(2-);bis(uranium(4+))?
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);oxygen(2-);bis(uranium(4+)) 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-2].[U+4].[U+4].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);oxygen(2-);bis(uranium(4+))?
The InChIKey is JCCXDUSQIYKDDR-UHFFFAOYSA-H. The full InChI is InChI=1S/2C45H69N3O3.C6H6.O.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;1-2-4-6-5-3-1;;;/h2*19-24,49-51H,13-18,25-30H2,1-12H3;1-6H;;;/q;;;-2;2*+4/p-6.
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);oxygen(2-);bis(uranium(4+))?
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);oxygen(2-);bis(uranium(4+)) has a molecular weight of 1964.25 g/mol, XLogP of 16.40, 18 rotatable bonds, 0 hydrogen bond donors, and 12 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);oxygen(2-);bis(uranium(4+)) is sourced from PubChem (CID 139182709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).