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

C104H119BBrIr2N4O4P-4 — CID 158773023

IUPACbromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESBrc1ccccc1.CC(C)Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CC(C)Cc1ccc(-c2[c-]ccc(B3OC(C)(C)C(C)(C)O3)c2)nc1.CC(C)Cc1ccc(-c2[c-]cccc2)nc1.CC(C)Cc1ccc(-c2[c-]cccc2)nc1.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[Ir].[Ir]
InChIInChI=1S/C26H35O2P.C21H27BNO2.C21H20N.2C15H16N.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;1-15(2)12-16-10-11-19(23-14-16)17-8-7-9-18(13-17)22-24-20(3,4)21(5,6)25-22;1-16(2)13-17-11-12-21(22-15-17)20-10-6-9-19(14-20)18-7-4-3-5-8-18;2*1-12(2)10-13-8-9-15(16-11-13)14-6-4-3-5-7-14;7-6-4-2-1-3-5-6;;/h9-11,16-21H,3-8,12-15H2,1-2H3;7,9-11,13-15H,12H2,1-6H3;3-9,11-12,14-16H,13H2,1-2H3;2*3-6,8-9,11-12H,10H2,1-2H3;1-5H;;/q;4*-1;;;
InChIKeyLAWRNDHIFPWCIF-UHFFFAOYSA-N
MW1995.24 g/mol
LogP26.54
Rot. Bonds20

About bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-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);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 158773023) has the molecular formula C104H119BBrIr2N4O4P-4 and a molecular weight of 1995.24 g/mol. Its IUPAC name is bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-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);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
PubChem CID158773023
Molecular FormulaC104H119BBrIr2N4O4P-4
Molecular Weight1995.24 g/mol
Exact Mass1994.75
IUPAC Namebromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESBrc1ccccc1.CC(C)Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CC(C)Cc1ccc(-c2[c-]ccc(B3OC(C)(C)C(C)(C)O3)c2)nc1.CC(C)Cc1ccc(-c2[c-]cccc2)nc1.CC(C)Cc1ccc(-c2[c-]cccc2)nc1.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[Ir].[Ir]
InChIInChI=1S/C26H35O2P.C21H27BNO2.C21H20N.2C15H16N.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;1-15(2)12-16-10-11-19(23-14-16)17-8-7-9-18(13-17)22-24-20(3,4)21(5,6)25-22;1-16(2)13-17-11-12-21(22-15-17)20-10-6-9-19(14-20)18-7-4-3-5-8-18;2*1-12(2)10-13-8-9-15(16-11-13)14-6-4-3-5-7-14;7-6-4-2-1-3-5-6;;/h9-11,16-21H,3-8,12-15H2,1-2H3;7,9-11,13-15H,12H2,1-6H3;3-9,11-12,14-16H,13H2,1-2H3;2*3-6,8-9,11-12H,10H2,1-2H3;1-5H;;/q;4*-1;;;
InChIKeyLAWRNDHIFPWCIF-UHFFFAOYSA-N
XLogP26.54
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001995.24
LogP ≤ 526.54
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'}

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-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);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (CID 158773023) is bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-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);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-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);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is Brc1ccccc1.CC(C)Cc1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CC(C)Cc1ccc(-c2[c-]ccc(B3OC(C)(C)C(C)(C)O3)c2)nc1.CC(C)Cc1ccc(-c2[c-]cccc2)nc1.CC(C)Cc1ccc(-c2[c-]cccc2)nc1.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.[Ir].[Ir].
What is the InChIKey of bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The InChIKey is LAWRNDHIFPWCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O2P.C21H27BNO2.C21H20N.2C15H16N.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;1-15(2)12-16-10-11-19(23-14-16)17-8-7-9-18(13-17)22-24-20(3,4)21(5,6)25-22;1-16(2)13-17-11-12-21(22-15-17)20-10-6-9-19(14-20)18-7-4-3-5-8-18;2*1-12(2)10-13-8-9-15(16-11-13)14-6-4-3-5-7-14;7-6-4-2-1-3-5-6;;/h9-11,16-21H,3-8,12-15H2,1-2H3;7,9-11,13-15H,12H2,1-6H3;3-9,11-12,14-16H,13H2,1-2H3;2*3-6,8-9,11-12H,10H2,1-2H3;1-5H;;/q;4*-1;;;.
What are the key properties of bromobenzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;bis(iridium);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-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);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 1995.24 g/mol, XLogP of 26.54, 20 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);5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-(2-methylpropyl)-2-phenylpyridine);5-(2-methylpropyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 158773023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).