tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+))

C252H312N4O12Se4U4 — CID 139044231

IUPACtetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+))
SMILESCCCCCC.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[SeH-].[SeH-].[SeH-].[SeH-].[U+4].[U+4].[U+4].[U+4].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C54H69NO3.5C6H6.C6H14.4H2Se.4U/c4*1-31-4-43(49(56)46(7-31)52-19-34-10-35(20-52)12-36(11-34)21-52)28-55(29-44-5-32(2)8-47(50(44)57)53-22-37-13-38(23-53)15-39(14-37)24-53)30-45-6-33(3)9-48(51(45)58)54-25-40-16-41(26-54)18-42(17-40)27-54;5*1-2-4-6-5-3-1;1-3-5-6-4-2;;;;;;;;/h4*4-9,34-42,56-58H,10-30H2,1-3H3;5*1-6H;3-6H2,1-2H3;4*1H2;;;;/q;;;;;;;;;;;;;;4*+4/p-16
InChIKeyDVTYUGQCXAFPMU-UHFFFAOYSA-A
MW4857.24 g/mol
LogP50.18
Rot. Bonds39

About tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+))

tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+)) (PubChem CID 139044231) has the molecular formula C252H312N4O12Se4U4 and a molecular weight of 4857.24 g/mol. Its IUPAC name is tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+)).

Molecular Properties

Compound Nametetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+))
PubChem CID139044231
Molecular FormulaC252H312N4O12Se4U4
Molecular Weight4857.24 g/mol
Exact Mass4858.26
IUPAC Nametetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+))
SMILESCCCCCC.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[SeH-].[SeH-].[SeH-].[SeH-].[U+4].[U+4].[U+4].[U+4].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C54H69NO3.5C6H6.C6H14.4H2Se.4U/c4*1-31-4-43(49(56)46(7-31)52-19-34-10-35(20-52)12-36(11-34)21-52)28-55(29-44-5-32(2)8-47(50(44)57)53-22-37-13-38(23-53)15-39(14-37)24-53)30-45-6-33(3)9-48(51(45)58)54-25-40-16-41(26-54)18-42(17-40)27-54;5*1-2-4-6-5-3-1;1-3-5-6-4-2;;;;;;;;/h4*4-9,34-42,56-58H,10-30H2,1-3H3;5*1-6H;3-6H2,1-2H3;4*1H2;;;;/q;;;;;;;;;;;;;;4*+4/p-16
InChIKeyDVTYUGQCXAFPMU-UHFFFAOYSA-A
XLogP50.18
TPSA289.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms276
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004857.24
LogP ≤ 550.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+))?
The IUPAC name of tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+)) (CID 139044231) is tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+)).
What is the SMILES notation for tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+))?
The canonical SMILES for tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+)) is CCCCCC.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.Cc1cc(CN(Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])Cc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2[O-])c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[SeH-].[SeH-].[SeH-].[SeH-].[U+4].[U+4].[U+4].[U+4].c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+))?
The InChIKey is DVTYUGQCXAFPMU-UHFFFAOYSA-A. The full InChI is InChI=1S/4C54H69NO3.5C6H6.C6H14.4H2Se.4U/c4*1-31-4-43(49(56)46(7-31)52-19-34-10-35(20-52)12-36(11-34)21-52)28-55(29-44-5-32(2)8-47(50(44)57)53-22-37-13-38(23-53)15-39(14-37)24-53)30-45-6-33(3)9-48(51(45)58)54-25-40-16-41(26-54)18-42(17-40)27-54;5*1-2-4-6-5-3-1;1-3-5-6-4-2;;;;;;;;/h4*4-9,34-42,56-58H,10-30H2,1-3H3;5*1-6H;3-6H2,1-2H3;4*1H2;;;;/q;;;;;;;;;;;;;;4*+4/p-16.
What are the key properties of tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+))?
tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+)) has a molecular weight of 4857.24 g/mol, XLogP of 50.18, 39 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(1-adamantyl)-6-[[bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]amino]methyl]-4-methylphenolate);benzene;hexane;selanide;tetrakis(uranium(4+)) is sourced from PubChem (CID 139044231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).