nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

C34H46N2NiO4 — CID 139074053

IUPACnickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Ni+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C11H20O2.Ni/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-8H;2*7,12H,1-6H3;/q;;;+2/p-2/b;2*8-7-;
InChIKeyDRPSYICXFWFUMA-CSYVZJGJSA-L
MW605.45 g/mol
LogP6.56
Rot. Bonds2

About nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) (PubChem CID 139074053) has the molecular formula C34H46N2NiO4 and a molecular weight of 605.45 g/mol. Its IUPAC name is nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate).

Molecular Properties

Compound Namenickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
PubChem CID139074053
Molecular FormulaC34H46N2NiO4
Molecular Weight605.45 g/mol
Exact Mass604.28
IUPAC Namenickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
SMILESCC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Ni+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.2C11H20O2.Ni/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-8H;2*7,12H,1-6H3;/q;;;+2/p-2/b;2*8-7-;
InChIKeyDRPSYICXFWFUMA-CSYVZJGJSA-L
XLogP6.56
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.45
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Tricarbonyl(1,10-phenanthroline)rhenium(1+)
CID 446592
CID 6383225
CID 6383225
Molybdenum,10-phenanthroline-N(1),N(10))-, (OC-6-22)-
CID 24195312
Carbon monoxide;4,7-dimethyl-1,10-phenanthroline;rhenium
CID 16741203
1-Aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one
CID 46228996
dysprosium(3+);1,10-phenanthroline;tris((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate);dihydrate
CID 139139941
dysprosium(3+);1,10-phenanthroline;tris((1Z)-2,2,2-trifluoro-1-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
CID 139139942
bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
CID 139144078
zinc bis((Z)-1,1,1-trifluoro-4-quinolin-8-yliminopent-2-en-2-olate)
CID 139165158
zinc bis((Z)-6,6,6-trifluoro-2,2-dimethyl-5-quinolin-8-yliminohex-3-en-3-olate)
CID 139165159
disilver;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(1,10-phenanthroline)
CID 139171199
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(1,10-phenanthroline-N,N')-Dysprosium(III)
CID 139201596

Frequently Asked Questions

What is the IUPAC name of nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The IUPAC name of nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) (CID 139074053) is nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate).
What is the SMILES notation for nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The canonical SMILES for nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) is CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.CC(C)(C)C(=O)/C=C(\[O-])C(C)(C)C.[Ni+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
The InChIKey is DRPSYICXFWFUMA-CSYVZJGJSA-L. The full InChI is InChI=1S/C12H8N2.2C11H20O2.Ni/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-8H;2*7,12H,1-6H3;/q;;;+2/p-2/b;2*8-7-;.
What are the key properties of nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)?
nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) has a molecular weight of 605.45 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);1,10-phenanthroline;bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) is sourced from PubChem (CID 139074053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).