bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)

C30H26B2FeI2N12 — CID 139126216

IUPACbis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)
SMILESIc1ccc([B-](n2cccn2)(n2cccn2)n2cccn2)cc1.Ic1ccc([B-](n2cccn2)(n2cccn2)n2cccn2)cc1.[Fe+2]
InChIInChI=1S/2C15H13BIN6.Fe/c2*17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23;/h2*1-13H;/q2*-1;+2
InChIKeyVCTBYMROAJDVDE-UHFFFAOYSA-N
MW885.90 g/mol
LogP3.34
Rot. Bonds8

About bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)

bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+) (PubChem CID 139126216) has the molecular formula C30H26B2FeI2N12 and a molecular weight of 885.90 g/mol. Its IUPAC name is bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+).

Molecular Properties

Compound Namebis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)
PubChem CID139126216
Molecular FormulaC30H26B2FeI2N12
Molecular Weight885.90 g/mol
Exact Mass886.00
IUPAC Namebis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)
SMILESIc1ccc([B-](n2cccn2)(n2cccn2)n2cccn2)cc1.Ic1ccc([B-](n2cccn2)(n2cccn2)n2cccn2)cc1.[Fe+2]
InChIInChI=1S/2C15H13BIN6.Fe/c2*17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23;/h2*1-13H;/q2*-1;+2
InChIKeyVCTBYMROAJDVDE-UHFFFAOYSA-N
XLogP3.34
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.90
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(1R,7R,13R,19R)-1,7,13,19-tetratert-butyl-12,24,29,35-tetraza-8,20,25,31-tetrazonia-1,7,13,19-tetraboranuidanonacyclo[17.5.5.57,13.12,6.114,18.08,12.020,24.025,29.031,35]hexatriaconta-2(36),3,5,8,10,14,16,18(30),20,22,25,27,31,33-tetradecaene
CID 139103330
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
(4-Bromophenyl)-tri(pyrazol-1-yl)boranuide;ruthenium(2+);tri(pyrazol-1-yl)boranuide
CID 139155979
benzene;bis(N-oxonitrous amide);tetrakis(pyrazol-1-ide);tetrakis(ruthenium(2+));tetrakis(tri(pyrazol-1-yl)boranuide)
CID 139172653
Difluoro-di(pyrazol-1-yl)boranuide;ruthenium(2+);triphenylphosphanium;tri(pyrazol-1-yl)boranuide
CID 168332108
Disilver;bis(triphenylphosphanium);bis(tri(pyrazol-1-yl)boranuide)
CID 168337491
Benzene;titanium(2+);bis(tri(pyrazol-1-yl)boranuide)
CID 168351534
Tetrasilver;bis(tert-butyl-[3-[tert-butyl-di(pyrazol-1-yl)boranuidyl]phenyl]-di(pyrazol-1-yl)boranuide);tetrakis(triphenylphosphane)
CID 139096401

Frequently Asked Questions

What is the IUPAC name of bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)?
The IUPAC name of bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+) (CID 139126216) is bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+).
What is the SMILES notation for bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)?
The canonical SMILES for bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+) is Ic1ccc([B-](n2cccn2)(n2cccn2)n2cccn2)cc1.Ic1ccc([B-](n2cccn2)(n2cccn2)n2cccn2)cc1.[Fe+2].
What is the InChIKey of bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)?
The InChIKey is VCTBYMROAJDVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13BIN6.Fe/c2*17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23;/h2*1-13H;/q2*-1;+2.
What are the key properties of bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+)?
bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+) has a molecular weight of 885.90 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-iodophenyl)-tri(pyrazol-1-yl)boranuide);iron(2+) is sourced from PubChem (CID 139126216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).