hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+))

C102H86N24Ni2O12 — CID 139145952

IUPAChexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+))
SMILESNc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.O=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Ni+2].[Ni+2]
InChIInChI=1S/3C14H10O4.6C10H10N4.2Ni/c3*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;6*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;;/h3*1-8H,(H,15,16)(H,17,18);6*1-6H,(H2,11,13)(H2,12,14);;/q;;;;;;;;;2*+2/p-4
InChIKeyMRABAYMISDPMML-UHFFFAOYSA-J
MW1957.35 g/mol
LogP10.75
Rot. Bonds15

About hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+))

hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+)) (PubChem CID 139145952) has the molecular formula C102H86N24Ni2O12 and a molecular weight of 1957.35 g/mol. Its IUPAC name is hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+)).

Molecular Properties

Compound Namehexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+))
PubChem CID139145952
Molecular FormulaC102H86N24Ni2O12
Molecular Weight1957.35 g/mol
Exact Mass1954.56
IUPAC Namehexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+))
SMILESNc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.O=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Ni+2].[Ni+2]
InChIInChI=1S/3C14H10O4.6C10H10N4.2Ni/c3*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;6*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;;/h3*1-8H,(H,15,16)(H,17,18);6*1-6H,(H2,11,13)(H2,12,14);;/q;;;;;;;;;2*+2/p-4
InChIKeyMRABAYMISDPMML-UHFFFAOYSA-J
XLogP10.75
TPSA702.04 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds15
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001957.35
LogP ≤ 510.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

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Related Compounds

Porphirin
CID 135507718
4-[10,15,20-Tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid triiodide
CID 135499734
4-[10,15,20-Tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid
CID 11104797
4-[10,15,20-Tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin-5-yl]benzoic acid trichloride
CID 11104796
4-[15-(4-Carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid;diiodide;hydroiodide
CID 155522351
4-[10-(4-Carboxyphenyl)-15,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 155538047
Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
5,15-Di(4-pyridyl)-10,20-di(4-carboxyphenyl)porphine
CID 136249062
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;pentakis(2-phenylpyridine)
CID 158702233
2,3-Dimethyl-5-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyridine;pentakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentakis(pyridine-2-carboxylic acid)
CID 159163647
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;nonakis(iridium);2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;pentakis(2-phenylpyridine)
CID 160005515
Bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);4-(4-carbazol-9-yl-2-pyridinyl)benzene-5-ide-1-carbonitrile;bis(iridium);9-[2-(4-isocyanobenzene-6-id-1-yl)-4-pyridinyl]carbazole;bis(pyridine-2-carboxylic acid)
CID 160624605

Frequently Asked Questions

What is the IUPAC name of hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+))?
The IUPAC name of hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+)) (CID 139145952) is hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+)).
What is the SMILES notation for hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+))?
The canonical SMILES for hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+)) is Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.O=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C([O-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Ni+2].[Ni+2].
What is the InChIKey of hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+))?
The InChIKey is MRABAYMISDPMML-UHFFFAOYSA-J. The full InChI is InChI=1S/3C14H10O4.6C10H10N4.2Ni/c3*15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;6*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;;/h3*1-8H,(H,15,16)(H,17,18);6*1-6H,(H2,11,13)(H2,12,14);;/q;;;;;;;;;2*+2/p-4.
What are the key properties of hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+))?
hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+)) has a molecular weight of 1957.35 g/mol, XLogP of 10.75, 15 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(4-(4-carboxyphenyl)benzoate);bis(nickel(2+)) is sourced from PubChem (CID 139145952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).