10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane

C105H89BF6IrN14O10Pt5-6 — CID 157380588

About 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane

10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane (PubChem CID 157380588) has the molecular formula C105H89BF6IrN14O10Pt5-6 and a molecular weight of 2999.36 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane.

Molecular Properties

• Compound Name: 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane
• PubChem CID: 157380588
• Molecular Formula: C105H89BF6IrN14O10Pt5-6
• Molecular Weight: 2999.36 g/mol
• Exact Mass: 2998.48
• IUPAC Name: 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir].[Pt].[Pt].[Pt].[Pt].[Pt].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.c1cnn(B(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C13H8N.C12H5F2N2.C12H10N.2C11H6F2N.C11H8N.C9H9BN6.C6H5NO2.4C5H8O2.Ir.5Pt/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;;/h1-5,7-9H;2-4,6-7H;2-7,9H,1H3;2*1-4,6-7H;1-6,8-9H;1-9H;1-4H,(H,8,9);4*3,6H,1-2H3;;;;;;/q6*-1
• InChIKey: SMWACLPRWHFFQW-UHFFFAOYSA-N
• XLogP: 22.75
• TPSA: 334.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2999.36
LogP ≤ 5	22.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane?

The IUPAC name of 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane (CID 157380588) is 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane.

What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane?

The canonical SMILES for 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir].[Pt].[Pt].[Pt].[Pt].[Pt].[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1ccccn1.c1cnn(B(n2cccn2)n2cccn2)c1.

What is the InChIKey of 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane?

The InChIKey is SMWACLPRWHFFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N.C12H5F2N2.C12H10N.2C11H6F2N.C11H8N.C9H9BN6.C6H5NO2.4C5H8O2.Ir.5Pt/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;;/h1-5,7-9H;2-4,6-7H;2-7,9H,1H3;2*1-4,6-7H;1-6,8-9H;1-9H;1-4H,(H,8,9);4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;;.

What are the key properties of 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane?

10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane has a molecular weight of 2999.36 g/mol, XLogP of 22.75, 13 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 10H-benzo[h]quinolin-10-ide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;tri(pyrazol-1-yl)borane is sourced from PubChem (CID 157380588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).