pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane

C161H145BIr5N24O5-6 — CID 158275884

About pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane

pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane (PubChem CID 158275884) has the molecular formula C161H145BIr5N24O5-6 and a molecular weight of 3467.99 g/mol. Its IUPAC name is pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane.

Molecular Properties

• Compound Name: pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane
• PubChem CID: 158275884
• Molecular Formula: C161H145BIr5N24O5-6
• Molecular Weight: 3467.99 g/mol
• Exact Mass: 3470.01
• IUPAC Name: pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane
• SMILES: C/N=C/c1ccccc1O.Cc1[c-]c(-c2nc3ccccc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cnn(B(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/5C24H21N2.C9H9BN6.C8H7N4.C8H9NO.C7H6O2.C6H5NO2.C3H4N2.5Ir/c5*1-15-9-16(2)12-19(11-15)23-24(20-13-17(3)10-18(4)14-20)26-22-8-6-5-7-21(22)25-23;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;1-2-4-5-3-1;;;;;/h5*5-13H,1-4H3;1-9H;2-5H,1H3;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);1-3H,(H,4,5);;;;;/q5*-1;;-1;;;;;;;;;/b;;;;;;;9-6+
• InChIKey: FFEIVLROLZQOEV-BXQJBVICSA-N
• XLogP: 34.82
• TPSA: 383.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3467.99
LogP ≤ 5	34.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane?

The IUPAC name of pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane (CID 158275884) is pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane.

What is the SMILES notation for pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane?

The canonical SMILES for pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane is C/N=C/c1ccccc1O.Cc1[c-]c(-c2nc3ccccc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cnn(B(n2cccn2)n2cccn2)c1.

What is the InChIKey of pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane?

The InChIKey is FFEIVLROLZQOEV-BXQJBVICSA-N. The full InChI is InChI=1S/5C24H21N2.C9H9BN6.C8H7N4.C8H9NO.C7H6O2.C6H5NO2.C3H4N2.5Ir/c5*1-15-9-16(2)12-19(11-15)23-24(20-13-17(3)10-18(4)14-20)26-22-8-6-5-7-21(22)25-23;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;1-6-10-8(12-11-6)7-4-2-3-5-9-7;1-9-6-7-4-2-3-5-8(7)10;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;1-2-4-5-3-1;;;;;/h5*5-13H,1-4H3;1-9H;2-5H,1H3;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);1-3H,(H,4,5);;;;;/q5*-1;;-1;;;;;;;;;/b;;;;;;;9-6+;;;;;;;;.

What are the key properties of pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane?

pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane has a molecular weight of 3467.99 g/mol, XLogP of 34.82, 17 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(2-(3,5-dimethylbenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)quinoxaline);2-hydroxybenzaldehyde;pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;2-(methyliminomethyl)phenol;1H-pyrazole;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane is sourced from PubChem (CID 158275884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).