bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine)

C78H62N6Ni2O14 — CID 139128948

IUPACbis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine)
SMILESO=C(/C=C(\[O-])c1ccccc1O)c1cccc(C(=O)/C=C(\[O-])c2ccccc2O)c1O.O=C(/C=C(\[O-])c1ccccc1O)c1cccc(C(=O)/C=C(\[O-])c2ccccc2O)c1O.[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C24H18O7.6C5H5N.2Ni/c2*25-18-10-3-1-6-14(18)20(27)12-22(29)16-8-5-9-17(24(16)31)23(30)13-21(28)15-7-2-4-11-19(15)26;6*1-2-4-6-5-3-1;;/h2*1-13,25-28,31H;6*1-5H;;/q;;;;;;;;2*+2/p-4/b2*20-12-,21-13-;;;;;;;;
InChIKeyYGOCZAHDNLCDRO-TWMWPZARSA-J
MW1424.77 g/mol
LogP10.43
Rot. Bonds12

About bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine)

bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine) (PubChem CID 139128948) has the molecular formula C78H62N6Ni2O14 and a molecular weight of 1424.77 g/mol. Its IUPAC name is bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine).

Molecular Properties

Compound Namebis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine)
PubChem CID139128948
Molecular FormulaC78H62N6Ni2O14
Molecular Weight1424.77 g/mol
Exact Mass1422.30
IUPAC Namebis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine)
SMILESO=C(/C=C(\[O-])c1ccccc1O)c1cccc(C(=O)/C=C(\[O-])c2ccccc2O)c1O.O=C(/C=C(\[O-])c1ccccc1O)c1cccc(C(=O)/C=C(\[O-])c2ccccc2O)c1O.[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C24H18O7.6C5H5N.2Ni/c2*25-18-10-3-1-6-14(18)20(27)12-22(29)16-8-5-9-17(24(16)31)23(30)13-21(28)15-7-2-4-11-19(15)26;6*1-2-4-6-5-3-1;;/h2*1-13,25-28,31H;6*1-5H;;/q;;;;;;;;2*+2/p-4/b2*20-12-,21-13-;;;;;;;;
InChIKeyYGOCZAHDNLCDRO-TWMWPZARSA-J
XLogP10.43
TPSA359.24 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001424.77
LogP ≤ 510.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine)?
The IUPAC name of bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine) (CID 139128948) is bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine).
What is the SMILES notation for bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine)?
The canonical SMILES for bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine) is O=C(/C=C(\[O-])c1ccccc1O)c1cccc(C(=O)/C=C(\[O-])c2ccccc2O)c1O.O=C(/C=C(\[O-])c1ccccc1O)c1cccc(C(=O)/C=C(\[O-])c2ccccc2O)c1O.[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine)?
The InChIKey is YGOCZAHDNLCDRO-TWMWPZARSA-J. The full InChI is InChI=1S/2C24H18O7.6C5H5N.2Ni/c2*25-18-10-3-1-6-14(18)20(27)12-22(29)16-8-5-9-17(24(16)31)23(30)13-21(28)15-7-2-4-11-19(15)26;6*1-2-4-6-5-3-1;;/h2*1-13,25-28,31H;6*1-5H;;/q;;;;;;;;2*+2/p-4/b2*20-12-,21-13-;;;;;;;;.
What are the key properties of bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine)?
bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine) has a molecular weight of 1424.77 g/mol, XLogP of 10.43, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-3-[2-hydroxy-3-[(Z)-3-(2-hydroxyphenyl)-3-oxidoprop-2-enoyl]phenyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-1-olate);bis(nickel(2+));hexakis(pyridine) is sourced from PubChem (CID 139128948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).