bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+))

C79H124N4O4Yb2 — CID 139149088

IUPACbis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+))
SMILESCCN(CC)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CCN(CC)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].Cc1ccccc1.[Yb+2].[Yb+2]
InChIInChI=1S/2C36H60N2O2.C7H8.2Yb/c2*1-15-37(16-2)17-18-38(23-25-19-27(33(3,4)5)21-29(31(25)39)35(9,10)11)24-26-20-28(34(6,7)8)22-30(32(26)40)36(12,13)14;1-7-5-3-2-4-6-7;;/h2*19-22,39-40H,15-18,23-24H2,1-14H3;2-6H,1H3;;/q;;;2*+2/p-4
InChIKeyBDXRBEXJVWEGPN-UHFFFAOYSA-J
MW1539.96 g/mol
LogP16.73
Rot. Bonds18

About bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+))

bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+)) (PubChem CID 139149088) has the molecular formula C79H124N4O4Yb2 and a molecular weight of 1539.96 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+)).

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+))
PubChem CID139149088
Molecular FormulaC79H124N4O4Yb2
Molecular Weight1539.96 g/mol
Exact Mass1540.84
IUPAC Namebis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+))
SMILESCCN(CC)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CCN(CC)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].Cc1ccccc1.[Yb+2].[Yb+2]
InChIInChI=1S/2C36H60N2O2.C7H8.2Yb/c2*1-15-37(16-2)17-18-38(23-25-19-27(33(3,4)5)21-29(31(25)39)35(9,10)11)24-26-20-28(34(6,7)8)22-30(32(26)40)36(12,13)14;1-7-5-3-2-4-6-7;;/h2*19-22,39-40H,15-18,23-24H2,1-14H3;2-6H,1H3;;/q;;;2*+2/p-4
InChIKeyBDXRBEXJVWEGPN-UHFFFAOYSA-J
XLogP16.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001539.96
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+))?
The IUPAC name of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+)) (CID 139149088) is bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+)).
What is the SMILES notation for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+))?
The canonical SMILES for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+)) is CCN(CC)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].CCN(CC)CCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].Cc1ccccc1.[Yb+2].[Yb+2].
What is the InChIKey of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+))?
The InChIKey is BDXRBEXJVWEGPN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C36H60N2O2.C7H8.2Yb/c2*1-15-37(16-2)17-18-38(23-25-19-27(33(3,4)5)21-29(31(25)39)35(9,10)11)24-26-20-28(34(6,7)8)22-30(32(26)40)36(12,13)14;1-7-5-3-2-4-6-7;;/h2*19-22,39-40H,15-18,23-24H2,1-14H3;2-6H,1H3;;/q;;;2*+2/p-4.
What are the key properties of bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+))?
bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+)) has a molecular weight of 1539.96 g/mol, XLogP of 16.73, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+)) is sourced from PubChem (CID 139149088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).