2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene

C28H37F5NiP2 — CID 139252905

IUPAC2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene
SMILESCC(C)P(CCP(C(C)C)C(C)C)C(C)C.Fc1c(F)c(F)c(C#Cc2ccccc2)c(F)c1F.[Ni]
InChIInChI=1S/C14H5F5.C14H32P2.Ni/c15-10-9(7-6-8-4-2-1-3-5-8)11(16)13(18)14(19)12(10)17;1-11(2)15(12(3)4)9-10-16(13(5)6)14(7)8;/h1-5H;11-14H,9-10H2,1-8H3;
InChIKeyKLQFUFHXRPDQIO-UHFFFAOYSA-N
MW589.24 g/mol
LogP9.36
Rot. Bonds7

About 2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene

2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene (PubChem CID 139252905) has the molecular formula C28H37F5NiP2 and a molecular weight of 589.24 g/mol. Its IUPAC name is 2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene
PubChem CID139252905
Molecular FormulaC28H37F5NiP2
Molecular Weight589.24 g/mol
Exact Mass588.16
IUPAC Name2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene
SMILESCC(C)P(CCP(C(C)C)C(C)C)C(C)C.Fc1c(F)c(F)c(C#Cc2ccccc2)c(F)c1F.[Ni]
InChIInChI=1S/C14H5F5.C14H32P2.Ni/c15-10-9(7-6-8-4-2-1-3-5-8)11(16)13(18)14(19)12(10)17;1-11(2)15(12(3)4)9-10-16(13(5)6)14(7)8;/h1-5H;11-14H,9-10H2,1-8H3;
InChIKeyKLQFUFHXRPDQIO-UHFFFAOYSA-N
XLogP9.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.24
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trifluoro-2,4,6-tris(2-phenylethynyl)benzene
CID 71374842
1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene
CID 102591914
1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene
CID 139058258
trimethyl-[2-[2,3,5,6-tetrafluoro-4-(2-phenylethynyl)phenyl]-3,4-bis(trimethylsilyl)-1-tricyclo[1.1.0.02,4]butanyl]silane
CID 101470711
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448
1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole
CID 25194399
4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol
CID 86042724
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104
CID 10939703
CID 10939703

Frequently Asked Questions

What is the IUPAC name of 2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene?
The IUPAC name of 2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene (CID 139252905) is 2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene.
What is the SMILES notation for 2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene?
The canonical SMILES for 2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene is CC(C)P(CCP(C(C)C)C(C)C)C(C)C.Fc1c(F)c(F)c(C#Cc2ccccc2)c(F)c1F.[Ni].
What is the InChIKey of 2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene?
The InChIKey is KLQFUFHXRPDQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F5.C14H32P2.Ni/c15-10-9(7-6-8-4-2-1-3-5-8)11(16)13(18)14(19)12(10)17;1-11(2)15(12(3)4)9-10-16(13(5)6)14(7)8;/h1-5H;11-14H,9-10H2,1-8H3;.
What are the key properties of 2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene?
2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene has a molecular weight of 589.24 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene is sourced from PubChem (CID 139252905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).