hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))

C96H70N4O12Yb2 — CID 139073272

IUPAChexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))
SMILESO=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.[Yb+3].[Yb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C12H10O2.2Yb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;;/h2*1-8H;6*1-7H,8H2,(H,13,14);;/q;;;;;;;;2*+3/p-6
InChIKeyVHXAOFNRQDPRHK-UHFFFAOYSA-H
MW1817.71 g/mol
LogP12.36
Rot. Bonds12

About hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))

hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+)) (PubChem CID 139073272) has the molecular formula C96H70N4O12Yb2 and a molecular weight of 1817.71 g/mol. Its IUPAC name is hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+)).

Molecular Properties

Compound Namehexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))
PubChem CID139073272
Molecular FormulaC96H70N4O12Yb2
Molecular Weight1817.71 g/mol
Exact Mass1818.38
IUPAC Namehexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))
SMILESO=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.[Yb+3].[Yb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C12H10O2.2Yb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;;/h2*1-8H;6*1-7H,8H2,(H,13,14);;/q;;;;;;;;2*+3/p-6
InChIKeyVHXAOFNRQDPRHK-UHFFFAOYSA-H
XLogP12.36
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001817.71
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 158217641
copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
CID 139044159
Dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate
CID 139053577
di-mu-methacrylato-O:O'-bis[(1,10-phenanthroline-N,N')bis(methacrylato-O,O') ytterbium(III)]
CID 139056763
Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
Tetrakis(mu-anthracene-9-carboxylato)-kappa^4^O:O';kappa^3^O,O':O';kappa^3^O:O,O'-bis[(anthracene-9-carboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')erbium(III)]
CID 139060480
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
mu-Aqua-bis(mu-2'-carboxybiphenyl-2-carboxylato-kappa^2^O:O')bis[bis(2'-carboxybiphenyl-2-carboxylato-kappaO)(1,10-phenanthroline-kappa^2^N,N')cobalt(II)]
CID 139066953
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
Hexa-mu-alpha-methylacrylato-bis[(1,10-phenanthroline)lanthanum(III)] monohydrate
CID 139068363

Frequently Asked Questions

What is the IUPAC name of hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))?
The IUPAC name of hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+)) (CID 139073272) is hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+)).
What is the SMILES notation for hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))?
The canonical SMILES for hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+)) is O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.O=C([O-])Cc1cccc2ccccc12.[Yb+3].[Yb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))?
The InChIKey is VHXAOFNRQDPRHK-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C12H10O2.2Yb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;;/h2*1-8H;6*1-7H,8H2,(H,13,14);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))?
hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+)) has a molecular weight of 1817.71 g/mol, XLogP of 12.36, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+)) is sourced from PubChem (CID 139073272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).