hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+))

C48H46N4O12Yb2 — CID 139056763

IUPAChexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+))
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].[Yb+3].[Yb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C4H6O2.2Yb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-3(2)4(5)6;;/h2*1-8H;6*1H2,2H3,(H,5,6);;/q;;;;;;;;2*+3/p-6
InChIKeyHUVJADGBBWQKEW-UHFFFAOYSA-H
MW1216.99 g/mol
LogP1.44
Rot. Bonds6

About hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+))

hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+)) (PubChem CID 139056763) has the molecular formula C48H46N4O12Yb2 and a molecular weight of 1216.99 g/mol. Its IUPAC name is hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+)).

Molecular Properties

Compound Namehexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+))
PubChem CID139056763
Molecular FormulaC48H46N4O12Yb2
Molecular Weight1216.99 g/mol
Exact Mass1218.19
IUPAC Namehexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+))
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].[Yb+3].[Yb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C4H6O2.2Yb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-3(2)4(5)6;;/h2*1-8H;6*1H2,2H3,(H,5,6);;/q;;;;;;;;2*+3/p-6
InChIKeyHUVJADGBBWQKEW-UHFFFAOYSA-H
XLogP1.44
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.99
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+))?
The IUPAC name of hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+)) (CID 139056763) is hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+)).
What is the SMILES notation for hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+))?
The canonical SMILES for hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+)) is C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].[Yb+3].[Yb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+))?
The InChIKey is HUVJADGBBWQKEW-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C4H6O2.2Yb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-3(2)4(5)6;;/h2*1-8H;6*1H2,2H3,(H,5,6);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+))?
hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+)) has a molecular weight of 1216.99 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-methylprop-2-enoate);bis(1,10-phenanthroline);bis(ytterbium(3+)) is sourced from PubChem (CID 139056763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).