hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)

C84H84N6O18 — CID 139147112

IUPAChexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)
SMILESCOc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/3C12H12N2.6C8H8O3/c3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;6*1-11-7-4-2-6(3-5-7)8(9)10/h3*3-10H,1-2H2;6*2-5H,1H3,(H,9,10)
InChIKeySKGFRZRTPVKEMN-UHFFFAOYSA-N
MW1465.62 g/mol
LogP15.15
Rot. Bonds21

About hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)

hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine) (PubChem CID 139147112) has the molecular formula C84H84N6O18 and a molecular weight of 1465.62 g/mol. Its IUPAC name is hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine).

Molecular Properties

Compound Namehexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)
PubChem CID139147112
Molecular FormulaC84H84N6O18
Molecular Weight1465.62 g/mol
Exact Mass1464.58
IUPAC Namehexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)
SMILESCOc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/3C12H12N2.6C8H8O3/c3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;6*1-11-7-4-2-6(3-5-7)8(9)10/h3*3-10H,1-2H2;6*2-5H,1H3,(H,9,10)
InChIKeySKGFRZRTPVKEMN-UHFFFAOYSA-N
XLogP15.15
TPSA356.52 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001465.62
LogP ≤ 515.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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Related Compounds

2-Propen-1-one, 1-(2,4-dimethoxyphenyl)-3-(4-pyridinyl)-, (Z)-2-butenedioate (2:1)
CID 6446754
2-Methoxy-5-(3-methylphenyl)pyridine;2-methyl-5-(3-methylphenyl)pyridine;methyl 5-(3-methylphenyl)pyridine-2-carboxylate;5-(3-methylphenyl)pyridine-2-carboxylic acid;5-(3-methylphenyl)-2-(trifluoromethyl)pyridine;2-methylpyridine;3-methylpyridine
CID 161506724
[6-(Trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate
CID 173372522
1,3-Di-4-pyridylpropane-4,4'-oxydibenzoic acid (1/1)
CID 74766067
Bis(5-methoxy-2-(4-methoxy-2-oxidobenzoyl)phenolate);tetrakis(oxygen(2-));tetrakis(pyridine);tungsten
CID 139041578
bis((E)-3-(4-methoxyphenyl)prop-2-enoic acid);bis(pyridine-4-carboxamide)
CID 139064564
(E)-4,4'-Diazastilbene-4,4'-oxydibenzoic acid (1/1)
CID 139069111
Bis[(pyridine-kappaN)-di-3-(4-carboxylatophenoxy)propionato-kappaO]-cobalt(II)
CID 139073047
Bis(4-methoxybenzoato)-kappa^2^O,O';kappaO-bis(nicotinamide-kappaN^1^)zinc(II)
CID 139079980
4-Ethoxybenzoic acid-4,4'-bipyridyl (2/1)
CID 139087696
4-n-Propoxybenzoic acid-4,4'-bipyridyl (2/1)
CID 139087697
4-n-Butoxybenzoic acid-4,4'-bipyridyl (2/1)
CID 139087698

Frequently Asked Questions

What is the IUPAC name of hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)?
The IUPAC name of hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine) (CID 139147112) is hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine).
What is the SMILES notation for hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)?
The canonical SMILES for hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine) is COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.COc1ccc(C(=O)O)cc1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)?
The InChIKey is SKGFRZRTPVKEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H12N2.6C8H8O3/c3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;6*1-11-7-4-2-6(3-5-7)8(9)10/h3*3-10H,1-2H2;6*2-5H,1H3,(H,9,10).
What are the key properties of hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine)?
hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine) has a molecular weight of 1465.62 g/mol, XLogP of 15.15, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(4-methoxybenzoic acid);tris(4-(2-pyridin-4-ylethyl)pyridine) is sourced from PubChem (CID 139147112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).