2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C85H71BF20N2NiO2 — CID 139117910

IUPAC2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(=N\c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1)/C(C)=N/c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1.CC(=O)/C=C(/C)[O-].Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Ni+2]
InChIInChI=1S/C56H64N2.C24BF20.C5H8O2.Ni/c1-37(57-51-47(39-21-29-43(30-22-39)53(3,4)5)17-15-18-48(51)40-23-31-44(32-24-40)54(6,7)8)38(2)58-52-49(41-25-33-45(34-26-41)55(9,10)11)19-16-20-50(52)42-27-35-46(36-28-42)56(12,13)14;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-4(6)3-5(2)7;/h15-36H,1-14H3;;3,6H,1-2H3;/q;-1;;+2/p-1/b57-37+,58-38+;;4-3-;
InChIKeyBWBHMFNWZBXVCK-RLPIGLGNSA-M
MW1601.98 g/mol
LogP22.11
Rot. Bonds12

About 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139117910) has the molecular formula C85H71BF20N2NiO2 and a molecular weight of 1601.98 g/mol. Its IUPAC name is 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139117910
Molecular FormulaC85H71BF20N2NiO2
Molecular Weight1601.98 g/mol
Exact Mass1600.46
IUPAC Name2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(=N\c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1)/C(C)=N/c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1.CC(=O)/C=C(/C)[O-].Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Ni+2]
InChIInChI=1S/C56H64N2.C24BF20.C5H8O2.Ni/c1-37(57-51-47(39-21-29-43(30-22-39)53(3,4)5)17-15-18-48(51)40-23-31-44(32-24-40)54(6,7)8)38(2)58-52-49(41-25-33-45(34-26-41)55(9,10)11)19-16-20-50(52)42-27-35-46(36-28-42)56(12,13)14;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-4(6)3-5(2)7;/h15-36H,1-14H3;;3,6H,1-2H3;/q;-1;;+2/p-1/b57-37+,58-38+;;4-3-;
InChIKeyBWBHMFNWZBXVCK-RLPIGLGNSA-M
XLogP22.11
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001601.98
LogP ≤ 522.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139117910) is 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(=N\c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1)/C(C)=N/c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1.CC(=O)/C=C(/C)[O-].Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Ni+2].
What is the InChIKey of 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is BWBHMFNWZBXVCK-RLPIGLGNSA-M. The full InChI is InChI=1S/C56H64N2.C24BF20.C5H8O2.Ni/c1-37(57-51-47(39-21-29-43(30-22-39)53(3,4)5)17-15-18-48(51)40-23-31-44(32-24-40)54(6,7)8)38(2)58-52-49(41-25-33-45(34-26-41)55(9,10)11)19-16-20-50(52)42-27-35-46(36-28-42)56(12,13)14;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-4(6)3-5(2)7;/h15-36H,1-14H3;;3,6H,1-2H3;/q;-1;;+2/p-1/b57-37+,58-38+;;4-3-;.
What are the key properties of 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1601.98 g/mol, XLogP of 22.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[2,6-bis(4-tert-butylphenyl)phenyl]butane-2,3-diimine;nickel(2+);(Z)-4-oxopent-2-en-2-olate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139117910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).