bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

C90H91BBrIr2N4O4P-4 — CID 158493102

IUPACbromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESBrc1ccccc1.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C26H35O2P.C17H19BNO2.C17H12N.2C12H10N.C6H5Br.2Ir/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;7-6-4-2-1-3-5-6;;/h9-11,16-21H,3-8,12-15H2,1-2H3;5-7,9-12H,1-4H3;1-9,11-13H;2*2-7,9H,1H3;1-5H;;/q;4*-1;;;
InChIKeyXFXQKSWLBDQHCG-UHFFFAOYSA-N
MW1798.87 g/mol
LogP22.37
Rot. Bonds12

About bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 158493102) has the molecular formula C90H91BBrIr2N4O4P-4 and a molecular weight of 1798.87 g/mol. Its IUPAC name is bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Namebromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
PubChem CID158493102
Molecular FormulaC90H91BBrIr2N4O4P-4
Molecular Weight1798.87 g/mol
Exact Mass1798.53
IUPAC Namebromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESBrc1ccccc1.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C26H35O2P.C17H19BNO2.C17H12N.2C12H10N.C6H5Br.2Ir/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;7-6-4-2-1-3-5-6;;/h9-11,16-21H,3-8,12-15H2,1-2H3;5-7,9-12H,1-4H3;1-9,11-13H;2*2-7,9H,1H3;1-5H;;/q;4*-1;;;
InChIKeyXFXQKSWLBDQHCG-UHFFFAOYSA-N
XLogP22.37
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001798.87
LogP ≤ 522.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The IUPAC name of bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (CID 158493102) is bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is Brc1ccccc1.CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The InChIKey is XFXQKSWLBDQHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O2P.C17H19BNO2.C17H12N.2C12H10N.C6H5Br.2Ir/c1-27-23-17-11-18-24(28-2)26(23)22-16-9-10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;7-6-4-2-1-3-5-6;;/h9-11,16-21H,3-8,12-15H2,1-2H3;5-7,9-12H,1-4H3;1-9,11-13H;2*2-7,9H,1H3;1-5H;;/q;4*-1;;;.
What are the key properties of bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 1798.87 g/mol, XLogP of 22.37, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);bis(2-methyl-6-phenylpyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 158493102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).