hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate

C94H78N8Nd2O20 — CID 139082651

IUPAChexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate
SMILESO.O.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.[Nd+3].[Nd+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.6C9H8O3.2Nd.2H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*10-8-3-1-2-7(6-8)4-5-9(11)12;;;;/h4*1-8H;6*1-6,10H,(H,11,12);;;2*1H2/q;;;;;;;;;;2*+3;;/p-6/b;;;;6*5-4+;;;;
InChIKeyGMHKUHFCECTLNU-ZMGMLGPTSA-H
MW1928.17 g/mol
LogP7.86
Rot. Bonds16

About hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate

hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate (PubChem CID 139082651) has the molecular formula C94H78N8Nd2O20 and a molecular weight of 1928.17 g/mol. Its IUPAC name is hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate.

Molecular Properties

Compound Namehexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate
PubChem CID139082651
Molecular FormulaC94H78N8Nd2O20
Molecular Weight1928.17 g/mol
Exact Mass1922.35
IUPAC Namehexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate
SMILESO.O.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.[Nd+3].[Nd+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.6C9H8O3.2Nd.2H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*10-8-3-1-2-7(6-8)4-5-9(11)12;;;;/h4*1-8H;6*1-6,10H,(H,11,12);;;2*1H2/q;;;;;;;;;;2*+3;;/p-6/b;;;;6*5-4+;;;;
InChIKeyGMHKUHFCECTLNU-ZMGMLGPTSA-H
XLogP7.86
TPSA528.28 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001928.17
LogP ≤ 57.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
CID 139066999
Bis(2,2'-bipyridine-kappa^2^N,N')bis[3-(3-hydroxyphenyl)propenoato-kappa^2^O^1^,O^1'^]cadmium
CID 139082679
Hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))
CID 139206112
Bis[mu-3-(2-hydroxyphenyl)propenoato]bis{aqua(4,4'-bipyridine)bis[3-(2-hydroxyphenyl)propenoato]yttrium(III)} 4,4'-bipyridine disolvate
CID 168309946
aqua(2,2'-bipyridine-N,N')bis(3-hydroxy-trans-cinnamato-O,O')cadmium(II)
CID 168344156
Bis(erbium(3+));hexakis(3-(4-hydroxyphenyl)propanoate);bis(2-pyridin-2-ylpyridine);tetrahydrate
CID 168349422
Bis(cerium(3+));hexakis(3-(4-hydroxyphenyl)propanoate);bis(2-pyridin-2-ylpyridine);tetrahydrate
CID 168349423
Hexakis(3-(4-hydroxyphenyl)propanoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);tetrahydrate
CID 168349424
Hexakis(3-(4-hydroxyphenyl)propanoate);tetrakis(2-pyridin-2-ylpyridine);bis(terbium(3+));tetrahydrate
CID 168349425
Hexakis(3-(4-hydroxyphenyl)propanoate);tetrakis(2-pyridin-2-ylpyridine);bis(ytterbium(3+));tetrahydrate
CID 168349426
Hexakis(3-(4-hydroxyphenyl)propanoate);tetrakis(2-pyridin-2-ylpyridine);bis(samarium(3+));tetrahydrate
CID 168349427
Bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 158184625

Frequently Asked Questions

What is the IUPAC name of hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate?
The IUPAC name of hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate (CID 139082651) is hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate.
What is the SMILES notation for hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate?
The canonical SMILES for hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate is O.O.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.O=C([O-])/C=C/c1cccc(O)c1.[Nd+3].[Nd+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate?
The InChIKey is GMHKUHFCECTLNU-ZMGMLGPTSA-H. The full InChI is InChI=1S/4C10H8N2.6C9H8O3.2Nd.2H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*10-8-3-1-2-7(6-8)4-5-9(11)12;;;;/h4*1-8H;6*1-6,10H,(H,11,12);;;2*1H2/q;;;;;;;;;;2*+3;;/p-6/b;;;;6*5-4+;;;;.
What are the key properties of hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate?
hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate has a molecular weight of 1928.17 g/mol, XLogP of 7.86, 16 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis((E)-3-(3-hydroxyphenyl)prop-2-enoate);bis(neodymium(3+));tetrakis(2-pyridin-2-ylpyridine);dihydrate is sourced from PubChem (CID 139082651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).