bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel

C34H30F10NiO4 — CID 136663396

IUPACbis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel
SMILESCC12CCC(C(C(=O)c3c(F)c(F)c(F)c(F)c3F)=C1O)C2(C)C.CC12CCC(C(C(=O)c3c(F)c(F)c(F)c(F)c3F)=C1O)C2(C)C.[Ni]
InChIInChI=1S/2C17H15F5O2.Ni/c2*1-16(2)6-4-5-17(16,3)15(24)7(6)14(23)8-9(18)11(20)13(22)12(21)10(8)19;/h2*6,24H,4-5H2,1-3H3;
InChIKeyYJWNOHZYEWVBTI-UHFFFAOYSA-N
MW751.28 g/mol
LogP9.66
Rot. Bonds4

About bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel

bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel (PubChem CID 136663396) has the molecular formula C34H30F10NiO4 and a molecular weight of 751.28 g/mol. Its IUPAC name is bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel.

Molecular Properties

Compound Namebis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel
PubChem CID136663396
Molecular FormulaC34H30F10NiO4
Molecular Weight751.28 g/mol
Exact Mass750.13
IUPAC Namebis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel
SMILESCC12CCC(C(C(=O)c3c(F)c(F)c(F)c(F)c3F)=C1O)C2(C)C.CC12CCC(C(C(=O)c3c(F)c(F)c(F)c(F)c3F)=C1O)C2(C)C.[Ni]
InChIInChI=1S/2C17H15F5O2.Ni/c2*1-16(2)6-4-5-17(16,3)15(24)7(6)14(23)8-9(18)11(20)13(22)12(21)10(8)19;/h2*6,24H,4-5H2,1-3H3;
InChIKeyYJWNOHZYEWVBTI-UHFFFAOYSA-N
XLogP9.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone
CID 23309151
3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 2750842
(1R,5S)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 7156873
(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
CID 54759919
3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 4157958
(2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 7140318
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
(2,3-difluoro-4-methylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 107515193

Frequently Asked Questions

What is the IUPAC name of bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel?
The IUPAC name of bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel (CID 136663396) is bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel.
What is the SMILES notation for bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel?
The canonical SMILES for bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel is CC12CCC(C(C(=O)c3c(F)c(F)c(F)c(F)c3F)=C1O)C2(C)C.CC12CCC(C(C(=O)c3c(F)c(F)c(F)c(F)c3F)=C1O)C2(C)C.[Ni].
What is the InChIKey of bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel?
The InChIKey is YJWNOHZYEWVBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15F5O2.Ni/c2*1-16(2)6-4-5-17(16,3)15(24)7(6)14(23)8-9(18)11(20)13(22)12(21)10(8)19;/h2*6,24H,4-5H2,1-3H3;.
What are the key properties of bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel?
bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel has a molecular weight of 751.28 g/mol, XLogP of 9.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel is sourced from PubChem (CID 136663396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).