bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C89H91BBrIr2N4O3P-4 — CID 157226843

IUPACbromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESBrc1ccccc1.C.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H35OP.C17H19BNO2.C17H12N.2C11H8N.C6H5Br.CH4.2Ir/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-6-4-2-1-3-5-6;;;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;5-8,10-12H,1-4H3;1-9,11-13H;2*1-6,8-9H;1-5H;1H4;;/q;4*-1;;;;
InChIKeyOWFKLSMHJYQJRQ-UHFFFAOYSA-N
MW1770.86 g/mol
LogP22.68
Rot. Bonds11

About bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157226843) has the molecular formula C89H91BBrIr2N4O3P-4 and a molecular weight of 1770.86 g/mol. Its IUPAC name is bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Namebromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID157226843
Molecular FormulaC89H91BBrIr2N4O3P-4
Molecular Weight1770.86 g/mol
Exact Mass1770.54
IUPAC Namebromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESBrc1ccccc1.C.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H35OP.C17H19BNO2.C17H12N.2C11H8N.C6H5Br.CH4.2Ir/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-6-4-2-1-3-5-6;;;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;5-8,10-12H,1-4H3;1-9,11-13H;2*1-6,8-9H;1-5H;1H4;;/q;4*-1;;;;
InChIKeyOWFKLSMHJYQJRQ-UHFFFAOYSA-N
XLogP22.68
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001770.86
LogP ≤ 522.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157226843) is bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Brc1ccccc1.C.CC1(C)OB(c2ccc(-c3[c-]cccc3)nc2)OC1(C)C.COc1cccc(C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is OWFKLSMHJYQJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35OP.C17H19BNO2.C17H12N.2C11H8N.C6H5Br.CH4.2Ir/c1-20-12-11-18-24(27-2)26(20)23-17-9-10-19-25(23)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;1-16(2)17(3,4)21-18(20-16)14-10-11-15(19-12-14)13-8-6-5-7-9-13;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;7-6-4-2-1-3-5-6;;;/h9-12,17-19,21-22H,3-8,13-16H2,1-2H3;5-8,10-12H,1-4H3;1-9,11-13H;2*1-6,8-9H;1-5H;1H4;;/q;4*-1;;;;.
What are the key properties of bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1770.86 g/mol, XLogP of 22.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;dicyclohexyl-[2-(2-methoxy-6-methylphenyl)phenyl]phosphane;bis(iridium);methane;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine);2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157226843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).