sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+)

C86H124N4NaO8Yb — CID 139157840

IUPACsodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+)
SMILESC1CCOC1.C1CCOC1.Cc1cc(CN(CCN2COc3c(cc(C)cc3C(C)(C)C)C2)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cc1cc(CN(CCN2COc3c(cc(C)cc3C(C)(C)C)C2)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Na+].[Yb+3]
InChIInChI=1S/2C39H56N2O3.2C4H8O.Na.Yb/c2*1-25-15-28(34(42)31(18-25)37(4,5)6)21-40(22-29-16-26(2)19-32(35(29)43)38(7,8)9)13-14-41-23-30-17-27(3)20-33(39(10,11)12)36(30)44-24-41;2*1-2-4-5-3-1;;/h2*15-20,42-43H,13-14,21-24H2,1-12H3;2*1-4H2;;/q;;;;+1;+3/p-4
InChIKeyVAUWXRXFQTWDPE-UHFFFAOYSA-J
MW1537.99 g/mol
LogP13.61
Rot. Bonds14

About sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+)

sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+) (PubChem CID 139157840) has the molecular formula C86H124N4NaO8Yb and a molecular weight of 1537.99 g/mol. Its IUPAC name is sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+).

Molecular Properties

Compound Namesodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+)
PubChem CID139157840
Molecular FormulaC86H124N4NaO8Yb
Molecular Weight1537.99 g/mol
Exact Mass1537.87
IUPAC Namesodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+)
SMILESC1CCOC1.C1CCOC1.Cc1cc(CN(CCN2COc3c(cc(C)cc3C(C)(C)C)C2)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cc1cc(CN(CCN2COc3c(cc(C)cc3C(C)(C)C)C2)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Na+].[Yb+3]
InChIInChI=1S/2C39H56N2O3.2C4H8O.Na.Yb/c2*1-25-15-28(34(42)31(18-25)37(4,5)6)21-40(22-29-16-26(2)19-32(35(29)43)38(7,8)9)13-14-41-23-30-17-27(3)20-33(39(10,11)12)36(30)44-24-41;2*1-2-4-5-3-1;;/h2*15-20,42-43H,13-14,21-24H2,1-12H3;2*1-4H2;;/q;;;;+1;+3/p-4
InChIKeyVAUWXRXFQTWDPE-UHFFFAOYSA-J
XLogP13.61
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.99
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+)?
The IUPAC name of sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+) (CID 139157840) is sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+).
What is the SMILES notation for sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+)?
The canonical SMILES for sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+) is C1CCOC1.C1CCOC1.Cc1cc(CN(CCN2COc3c(cc(C)cc3C(C)(C)C)C2)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.Cc1cc(CN(CCN2COc3c(cc(C)cc3C(C)(C)C)C2)Cc2cc(C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Na+].[Yb+3].
What is the InChIKey of sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+)?
The InChIKey is VAUWXRXFQTWDPE-UHFFFAOYSA-J. The full InChI is InChI=1S/2C39H56N2O3.2C4H8O.Na.Yb/c2*1-25-15-28(34(42)31(18-25)37(4,5)6)21-40(22-29-16-26(2)19-32(35(29)43)38(7,8)9)13-14-41-23-30-17-27(3)20-33(39(10,11)12)36(30)44-24-41;2*1-2-4-5-3-1;;/h2*15-20,42-43H,13-14,21-24H2,1-12H3;2*1-4H2;;/q;;;;+1;+3/p-4.
What are the key properties of sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+)?
sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+) has a molecular weight of 1537.99 g/mol, XLogP of 13.61, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(2-tert-butyl-6-[[2-(8-tert-butyl-6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]amino]methyl]-4-methylphenolate);oxolane;ytterbium(3+) is sourced from PubChem (CID 139157840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).