bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide

C106H82BF4Ir6N15-8 — CID 159496384

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide
SMILESCC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.Cc1cccnc1-c1[c-]cccc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/C21H20N.C17H12N.C12H12BN8.C12H10N.2C11H6F2N.2C11H8N.6Ir/c1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h3-9,11-12,14-16H,13H2,1-2H3;1-9,11-13H;1-12H;2-7,9H,1H3;2*1-4,6-7H;2*1-6,8-9H;;;;;;/q8*-1;;;;;;
InChIKeyWDJPMYJXBYAXSH-UHFFFAOYSA-N
MW2806.03 g/mol
LogP23.63
Rot. Bonds15

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide (PubChem CID 159496384) has the molecular formula C106H82BF4Ir6N15-8 and a molecular weight of 2806.03 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide
PubChem CID159496384
Molecular FormulaC106H82BF4Ir6N15-8
Molecular Weight2806.03 g/mol
Exact Mass2809.47
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide
SMILESCC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.Cc1cccnc1-c1[c-]cccc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/C21H20N.C17H12N.C12H12BN8.C12H10N.2C11H6F2N.2C11H8N.6Ir/c1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h3-9,11-12,14-16H,13H2,1-2H3;1-9,11-13H;1-12H;2-7,9H,1H3;2*1-4,6-7H;2*1-6,8-9H;;;;;;/q8*-1;;;;;;
InChIKeyWDJPMYJXBYAXSH-UHFFFAOYSA-N
XLogP23.63
TPSA161.51 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002806.03
LogP ≤ 523.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide (CID 159496384) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide is CC(C)Cc1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.Cc1cccnc1-c1[c-]cccc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1.
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide?
The InChIKey is WDJPMYJXBYAXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.C17H12N.C12H12BN8.C12H10N.2C11H6F2N.2C11H8N.6Ir/c1-16(2)13-17-11-12-22-21(14-17)20-10-6-9-19(15-20)18-7-4-3-5-8-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h3-9,11-12,14-16H,13H2,1-2H3;1-9,11-13H;1-12H;2-7,9H,1H3;2*1-4,6-7H;2*1-6,8-9H;;;;;;/q8*-1;;;;;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide has a molecular weight of 2806.03 g/mol, XLogP of 23.63, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);3-methyl-2-phenylpyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);tetra(pyrazol-1-yl)boranuide is sourced from PubChem (CID 159496384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).