tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))

C80H80B4Fe2N24 — CID 139113853

IUPACtetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))
SMILESC#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.[Fe+2].[Fe+2]
InChIInChI=1S/4C20H20BN6.2Fe/c4*1-5-19-6-8-20(9-7-19)21(25-13-10-16(2)22-25,26-14-11-17(3)23-26)27-15-12-18(4)24-27;;/h4*1,6-15H,2-4H3;;/q4*-1;2*+2
InChIKeyACECTWXHRLXNPH-UHFFFAOYSA-N
MW1532.63 g/mol
LogP7.89
Rot. Bonds16

About tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))

tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)) (PubChem CID 139113853) has the molecular formula C80H80B4Fe2N24 and a molecular weight of 1532.63 g/mol. Its IUPAC name is tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)).

Molecular Properties

Compound Nametetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))
PubChem CID139113853
Molecular FormulaC80H80B4Fe2N24
Molecular Weight1532.63 g/mol
Exact Mass1532.61
IUPAC Nametetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))
SMILESC#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.[Fe+2].[Fe+2]
InChIInChI=1S/4C20H20BN6.2Fe/c4*1-5-19-6-8-20(9-7-19)21(25-13-10-16(2)22-25,26-14-11-17(3)23-26)27-15-12-18(4)24-27;;/h4*1,6-15H,2-4H3;;/q4*-1;2*+2
InChIKeyACECTWXHRLXNPH-UHFFFAOYSA-N
XLogP7.89
TPSA213.84 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.63
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-Diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
CID 139059623
[Hydrotris(3,4-dibromo-5-phenyl-pyrazolyl)borato-kappaN^2^][hydrotris(3-neopentylpyrazolyl-kappaN^2^)lborato]nickel(II)
CID 139062352
[Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)
CID 139062354
Bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)
CID 139099003
Benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)
CID 139105014
Bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
CID 139126218
Bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
CID 139126220
Bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)
CID 139131052
Samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)
CID 139133855
Bis(tris(3-phenylpyrazol-1-yl)boranuide);ytterbium(2+)
CID 139133856
CID 139133997
CID 139133997
CID 139133998
CID 139133998

Frequently Asked Questions

What is the IUPAC name of tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))?
The IUPAC name of tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)) (CID 139113853) is tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)).
What is the SMILES notation for tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))?
The canonical SMILES for tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)) is C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.C#Cc1ccc([B-](n2ccc(C)n2)(n2ccc(C)n2)n2ccc(C)n2)cc1.[Fe+2].[Fe+2].
What is the InChIKey of tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))?
The InChIKey is ACECTWXHRLXNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H20BN6.2Fe/c4*1-5-19-6-8-20(9-7-19)21(25-13-10-16(2)22-25,26-14-11-17(3)23-26)27-15-12-18(4)24-27;;/h4*1,6-15H,2-4H3;;/q4*-1;2*+2.
What are the key properties of tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))?
tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)) has a molecular weight of 1532.63 g/mol, XLogP of 7.89, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+)) is sourced from PubChem (CID 139113853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).