tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate

C117H117N7O22Tb2 — CID 139173989

IUPACtris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.O.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/6C14H14O3.2C12H8N2.3C3H7NO.H2O.2Tb/c6*1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-4(2)3-5;;;/h6*3-9H,1-2H3,(H,15,16);2*1-8H;3*3H,1-2H3;1H2;;/q;;;;;;;;;;;;2*+3/p-6/t6*9-;;;;;;;;/m111111......../s1
InChIKeyZRLKOBGORXFLTI-VBQAEUOMSA-H
MW2291.10 g/mol
LogP14.07
Rot. Bonds21

About tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate

tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate (PubChem CID 139173989) has the molecular formula C117H117N7O22Tb2 and a molecular weight of 2291.10 g/mol. Its IUPAC name is tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate.

Molecular Properties

Compound Nametris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate
PubChem CID139173989
Molecular FormulaC117H117N7O22Tb2
Molecular Weight2291.10 g/mol
Exact Mass2289.68
IUPAC Nametris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.O.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/6C14H14O3.2C12H8N2.3C3H7NO.H2O.2Tb/c6*1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-4(2)3-5;;;/h6*3-9H,1-2H3,(H,15,16);2*1-8H;3*3H,1-2H3;1H2;;/q;;;;;;;;;;;;2*+3/p-6/t6*9-;;;;;;;;/m111111......../s1
InChIKeyZRLKOBGORXFLTI-VBQAEUOMSA-H
XLogP14.07
TPSA440.15 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002291.10
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

Hexakis(mu-naphthalene-1-acetato)bis[(1,10-phenanthroline)gadolinium(III)] N,N-dimethylformamide disolvate
CID 139073044
Tetrakis(mu-naphthalene-1-acetato)bis[(naphthalene-1-acetato)(1,10-phenanthroline)samarium(III) N,N-dimethylformamide disolvate
CID 139073268
Hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))
CID 139073272
p-Methoxybenzoate phenanthroline terbium
CID 139077371
Bis(mu-6-hydroxynaphthalene-1-carboxylato)bis[(6-hydroxynaphthalene-1-carboxylato)(1,10-phenanthroline)cadmium(II)] tetrahydrate
CID 139077529
Tetrakis(mu-6-hydroxy-1-naphthoato)bis[(6-hydroxy-1-naphthoato)(1,10-phenanthroline)europium(III)] dihydrate
CID 139077820
Tetrakis(mu~2~-3,4-dimethoxyphenylacetato)-kappa^3^O,O':O'; kappa^3^O:O:O';kappa^2^O:O'; kappa^2^O:O'-bis[(3,4-dimethoxyphenylacetato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N)thulium(III)]
CID 139078126
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)dysprosium(III)]
CID 139078495
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^4^O:O'; kappa^3^O,O':O;kappa^3^O:O,O'-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O,O'](1,10-phenanthroline-kappa^2^N,N')samarium(III)}
CID 139079627
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)holmium(III)]
CID 139079875
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^3^O^1^,O^1'^:O^1^; kappa^3^O^1^:O^1^,O^1'^;kappa^4^O^1^:O^1'^-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O^1^,O^1'^](1,10-phenanthroline-kappa^2^N,N')erbium(III)}
CID 139079890
Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O';kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')terbium(III)]
CID 139081857

Frequently Asked Questions

What is the IUPAC name of tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate?
The IUPAC name of tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate (CID 139173989) is tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate.
What is the SMILES notation for tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate?
The canonical SMILES for tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate is CN(C)C=O.CN(C)C=O.CN(C)C=O.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.COc1ccc2cc([C@@H](C)C(=O)[O-])ccc2c1.O.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate?
The InChIKey is ZRLKOBGORXFLTI-VBQAEUOMSA-H. The full InChI is InChI=1S/6C14H14O3.2C12H8N2.3C3H7NO.H2O.2Tb/c6*1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-4(2)3-5;;;/h6*3-9H,1-2H3,(H,15,16);2*1-8H;3*3H,1-2H3;1H2;;/q;;;;;;;;;;;;2*+3/p-6/t6*9-;;;;;;;;/m111111......../s1.
What are the key properties of tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate?
tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate has a molecular weight of 2291.10 g/mol, XLogP of 14.07, 21 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate is sourced from PubChem (CID 139173989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).