iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide

C56H74BFeN8- — CID 139124480

IUPACiron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)nn1[BH-](n1nc(C23CC4CC(CC(C4)C2)C3)cc1C)n1nc(C23CC4CC(CC(C4)C2)C3)cc1C.Cc1ccccc1.Cc1ccccc1.N#N.[Fe]
InChIInChI=1S/C42H58BN6.2C7H8.Fe.N2/c1-25-4-37(40-16-28-7-29(17-40)9-30(8-28)18-40)44-47(25)43(48-26(2)5-38(45-48)41-19-31-10-32(20-41)12-33(11-31)21-41)49-27(3)6-39(46-49)42-22-34-13-35(23-42)15-36(14-34)24-42;2*1-7-5-3-2-4-6-7;;1-2/h4-6,28-36,43H,7-24H2,1-3H3;2*2-6H,1H3;;/q-1;;;;
InChIKeyWELYUMSAPRRBDG-UHFFFAOYSA-N
MW925.92 g/mol
LogP12.28
Rot. Bonds6

About iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide

iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide (PubChem CID 139124480) has the molecular formula C56H74BFeN8- and a molecular weight of 925.92 g/mol. Its IUPAC name is iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide.

Molecular Properties

Compound Nameiron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide
PubChem CID139124480
Molecular FormulaC56H74BFeN8-
Molecular Weight925.92 g/mol
Exact Mass925.55
IUPAC Nameiron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)nn1[BH-](n1nc(C23CC4CC(CC(C4)C2)C3)cc1C)n1nc(C23CC4CC(CC(C4)C2)C3)cc1C.Cc1ccccc1.Cc1ccccc1.N#N.[Fe]
InChIInChI=1S/C42H58BN6.2C7H8.Fe.N2/c1-25-4-37(40-16-28-7-29(17-40)9-30(8-28)18-40)44-47(25)43(48-26(2)5-38(45-48)41-19-31-10-32(20-41)12-33(11-31)21-41)49-27(3)6-39(46-49)42-22-34-13-35(23-42)15-36(14-34)24-42;2*1-7-5-3-2-4-6-7;;1-2/h4-6,28-36,43H,7-24H2,1-3H3;2*2-6H,1H3;;/q-1;;;;
InChIKeyWELYUMSAPRRBDG-UHFFFAOYSA-N
XLogP12.28
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.92
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
CID 139167636
Tris(3,5-diphenylpyrazol-1-yl)borane
CID 91278876
Tris(3-benzyl-5-methylpyrazol-1-yl)borane
CID 91116062
CID 118855576
CID 118855576
CID 118855577
CID 118855577
iPr2TpCu(CNAr)
CID 118855578
[Bis(3-mesityl-5-methyl-1H-pyrazol-1-yl-kappaN^2^)(5-mesityl-3-methyl-1H-pyrazol-1-yl-kappaN^2^)hydroborato]thallium(I)
CID 139062350
Cobalt(2+);oxido(triphenyl)silane;tris[3,5-di(propan-2-yl)pyrazol-1-yl]boranuide
CID 139106309
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
Tp(Ph,Me)Zn-OMe
CID 139130454
Tp(Ph,Me)ZnOC(O)OMe
CID 139130455
Thallium(1+);tris(3-benzyl-5-methylpyrazol-1-yl)boranuide
CID 139131050

Frequently Asked Questions

What is the IUPAC name of iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide?
The IUPAC name of iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide (CID 139124480) is iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide.
What is the SMILES notation for iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide?
The canonical SMILES for iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide is Cc1cc(C23CC4CC(CC(C4)C2)C3)nn1[BH-](n1nc(C23CC4CC(CC(C4)C2)C3)cc1C)n1nc(C23CC4CC(CC(C4)C2)C3)cc1C.Cc1ccccc1.Cc1ccccc1.N#N.[Fe].
What is the InChIKey of iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide?
The InChIKey is WELYUMSAPRRBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58BN6.2C7H8.Fe.N2/c1-25-4-37(40-16-28-7-29(17-40)9-30(8-28)18-40)44-47(25)43(48-26(2)5-38(45-48)41-19-31-10-32(20-41)12-33(11-31)21-41)49-27(3)6-39(46-49)42-22-34-13-35(23-42)15-36(14-34)24-42;2*1-7-5-3-2-4-6-7;;1-2/h4-6,28-36,43H,7-24H2,1-3H3;2*2-6H,1H3;;/q-1;;;;.
What are the key properties of iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide?
iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide has a molecular weight of 925.92 g/mol, XLogP of 12.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron;molecular nitrogen;toluene;tris[3-(1-adamantyl)-5-methylpyrazol-1-yl]boranuide is sourced from PubChem (CID 139124480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).