bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)

C38H42B2Cl4FeI2N12 — CID 139126220

IUPACbis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
SMILESCc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.ClCCl.ClCCl.[Fe+2]
InChIInChI=1S/2C18H19BIN6.2CH2Cl2.Fe/c2*1-14-8-11-24(21-14)19(25-12-9-15(2)22-25,26-13-10-16(3)23-26)17-4-6-18(20)7-5-17;2*2-1-3;/h2*4-13H,1-3H3;2*1H2;/q2*-1;;;+2
InChIKeyUANHCDOMUXJWTR-UHFFFAOYSA-N
MW1139.93 g/mol
LogP8.03
Rot. Bonds8

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

bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+) (PubChem CID 139126220) has the molecular formula C38H42B2Cl4FeI2N12 and a molecular weight of 1139.93 g/mol. Its IUPAC name is bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+).

Molecular Properties

Compound Namebis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
PubChem CID139126220
Molecular FormulaC38H42B2Cl4FeI2N12
Molecular Weight1139.93 g/mol
Exact Mass1138.00
IUPAC Namebis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
SMILESCc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.ClCCl.ClCCl.[Fe+2]
InChIInChI=1S/2C18H19BIN6.2CH2Cl2.Fe/c2*1-14-8-11-24(21-14)19(25-12-9-15(2)22-25,26-13-10-16(3)23-26)17-4-6-18(20)7-5-17;2*2-1-3;/h2*4-13H,1-3H3;2*1H2;/q2*-1;;;+2
InChIKeyUANHCDOMUXJWTR-UHFFFAOYSA-N
XLogP8.03
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.93
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)
CID 139126216
Bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)
CID 139126218
Iron(2+);bis(tris(3-methylpyrazol-1-yl)-[4-(2-phenylethynyl)phenyl]boranuide)
CID 139113851
Tetrakis((4-ethynylphenyl)-tris(3-methylpyrazol-1-yl)boranuide);bis(iron(2+))
CID 139113853

Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)?
The IUPAC name of bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+) (CID 139126220) is bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+).
What is the SMILES notation for bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)?
The canonical SMILES for bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+) is Cc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.Cc1ccn([B-](c2ccc(I)cc2)(n2ccc(C)n2)n2ccc(C)n2)n1.ClCCl.ClCCl.[Fe+2].
What is the InChIKey of bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)?
The InChIKey is UANHCDOMUXJWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H19BIN6.2CH2Cl2.Fe/c2*1-14-8-11-24(21-14)19(25-12-9-15(2)22-25,26-13-10-16(3)23-26)17-4-6-18(20)7-5-17;2*2-1-3;/h2*4-13H,1-3H3;2*1H2;/q2*-1;;;+2.
What are the key properties of bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+)?
bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+) has a molecular weight of 1139.93 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);bis((4-iodophenyl)-tris(3-methylpyrazol-1-yl)boranuide);iron(2+) is sourced from PubChem (CID 139126220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).