bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate

C48H66N4O13Zn2 — CID 139212456

IUPACbis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate
SMILESO.O.O.O.O.O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.[Zn].[Zn].c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C12H12N2.2C12H16O4.5H2O.2Zn/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16;;;;;;;/h2*3-10H,1-2H2;2*7-8H,1-6H2,(H,13,14)(H,15,16);5*1H2;;
InChIKeyVRVSPWIVWGQHLS-UHFFFAOYSA-N
MW1037.85 g/mol
LogP3.88
Rot. Bonds10

About bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate

bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate (PubChem CID 139212456) has the molecular formula C48H66N4O13Zn2 and a molecular weight of 1037.85 g/mol. Its IUPAC name is bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate.

Molecular Properties

Compound Namebis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate
PubChem CID139212456
Molecular FormulaC48H66N4O13Zn2
Molecular Weight1037.85 g/mol
Exact Mass1034.32
IUPAC Namebis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate
SMILESO.O.O.O.O.O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.[Zn].[Zn].c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C12H12N2.2C12H16O4.5H2O.2Zn/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16;;;;;;;/h2*3-10H,1-2H2;2*7-8H,1-6H2,(H,13,14)(H,15,16);5*1H2;;
InChIKeyVRVSPWIVWGQHLS-UHFFFAOYSA-N
XLogP3.88
TPSA358.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001037.85
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CBTA.BPE Form-I
CID 139040776
CBTA.BPE-Form-II
CID 139040777
Cbta.4,4'-tpcb
CID 139040778
(1R,2S,3S,4R)-3,4-bis[(Z)-2-carboxyprop-1-enyl]-1,2-dimethylcyclobutane-1,2-dicarboxylic acid;bis(4-(8-pyridin-4-ylnaphthalen-1-yl)pyridine)
CID 139043192
5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
Benzene-1,3-dicarboxylic acid-4-methylpyridine (1/2)
CID 139059701
Adamantane-1,3-dicarboxylic acid-4,4'-bipyridine (1/1)
CID 139060374
tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);bis(trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid)
CID 139064221
tris((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);trans-(1R,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;trans-(1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
CID 139064222
Butane-1,2,3,4-tetracarboxylic acid-4,4'-bipyridine (1/2)
CID 139076929
Benzene-1,3-dicarboxylic acid111,2-bis(4-pyridyl)ethene (1/1)
CID 139082351
tetrakis((3S)-3-(4-fluorophenyl)butanoic acid);tetrakis(pyridine-4-carboxamide)
CID 139091766

Frequently Asked Questions

What is the IUPAC name of bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate?
The IUPAC name of bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate (CID 139212456) is bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate.
What is the SMILES notation for bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate?
The canonical SMILES for bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate is O.O.O.O.O.O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2.[Zn].[Zn].c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate?
The InChIKey is VRVSPWIVWGQHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2.2C12H16O4.5H2O.2Zn/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16;;;;;;;/h2*3-10H,1-2H2;2*7-8H,1-6H2,(H,13,14)(H,15,16);5*1H2;;.
What are the key properties of bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate?
bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate has a molecular weight of 1037.85 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(adamantane-1,3-dicarboxylic acid);bis(4-(2-pyridin-4-ylethyl)pyridine);zinc;pentahydrate is sourced from PubChem (CID 139212456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).