octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)

C140H92N4Ni4O16 — CID 139044756

IUPACoctakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)
SMILESO=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/8C15H10O2.4C5H5N.4Ni/c8*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;4*1-2-4-6-5-3-1;;;;/h8*1-9H,(H,16,17);4*1-5H;;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyOLIYWUPCDHZTIO-UHFFFAOYSA-F
MW2321.06 g/mol
LogP23.17
Rot. Bonds8

About octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)

octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine) (PubChem CID 139044756) has the molecular formula C140H92N4Ni4O16 and a molecular weight of 2321.06 g/mol. Its IUPAC name is octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine).

Molecular Properties

Compound Nameoctakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)
PubChem CID139044756
Molecular FormulaC140H92N4Ni4O16
Molecular Weight2321.06 g/mol
Exact Mass2316.39
IUPAC Nameoctakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)
SMILESO=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/8C15H10O2.4C5H5N.4Ni/c8*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;4*1-2-4-6-5-3-1;;;;/h8*1-9H,(H,16,17);4*1-5H;;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyOLIYWUPCDHZTIO-UHFFFAOYSA-F
XLogP23.17
TPSA372.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002321.06
LogP ≤ 523.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Sodium 5-pyridin-3-ylbenzo[h]isoquinoline-8-carboxylate
CID 137463998
Sodium 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
CID 137464131
Bis(10-methyl-9-(10-methylacridin-10-ium-9-yl)acridin-10-ium);bis(2-methylterephthalate)
CID 140316946
3-[10-[2-Carboxy-4-(3,5-difluoro-2-pyridin-2-ylphenyl)-3-pyridinyl]anthracen-9-yl]-4-(3,5-difluoro-2-pyridin-2-ylphenyl)pyridine-2-carboxylic acid
CID 152344321
1-Benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(2,4-dimethylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium;1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium;methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 160740089
Sodium 5-(pyridin-3-yl)benzo[h]isoquinoline-8-carboxylate
CID 171664066
Sodium 5-(pyridin-4-yl)benzo[h]isoquinoline-8-carboxylate
CID 171664067
2,6-Diphenylterephthalic acid;4-pyridin-4-ylpyridine
CID 86226986
[(5-Benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate
CID 123419068
dizinc;bis(4-[(E)-2-phenylethenyl]pyridine);tetrabenzoate
CID 139048284
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

Frequently Asked Questions

What is the IUPAC name of octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)?
The IUPAC name of octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine) (CID 139044756) is octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine).
What is the SMILES notation for octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)?
The canonical SMILES for octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine) is O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)?
The InChIKey is OLIYWUPCDHZTIO-UHFFFAOYSA-F. The full InChI is InChI=1S/8C15H10O2.4C5H5N.4Ni/c8*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;4*1-2-4-6-5-3-1;;;;/h8*1-9H,(H,16,17);4*1-5H;;;;/q;;;;;;;;;;;;4*+2/p-8.
What are the key properties of octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)?
octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine) has a molecular weight of 2321.06 g/mol, XLogP of 23.17, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine) is sourced from PubChem (CID 139044756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).