1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

C134H126BBrF3Ir3N7O4P- — CID 158031292

IUPAC1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESCC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.FCCCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.FCCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.FCCc1ccc(Br)cc1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H35O2P.C20H17FN.C19H15FN.C17H19BNO2.4C11H8N.C8H8BrF.3Ir/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;21-13-4-5-16-9-11-17(12-10-16)18-6-3-7-19(15-18)20-8-1-2-14-22-20;20-12-11-15-7-9-16(10-8-15)17-4-3-5-18(14-17)19-6-1-2-13-21-19;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8-3-1-7(2-4-8)5-6-10;;;/h9-11,16-21H,3-8,12-15H2,1-2H3;1-3,6,8-12,14-15H,4-5,13H2;1-4,6-10,13-14H,11-12H2;5-7,9-12H,1-4H3;4*1-6,8-9H;1-4H,5-6H2;;;/q;7*-1;;;2*+3
InChIKeyFOZHKXJAAQEZAP-UHFFFAOYSA-N
MW2653.86 g/mol
LogP32.99
Rot. Bonds23

About 1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine

1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 158031292) has the molecular formula C134H126BBrF3Ir3N7O4P- and a molecular weight of 2653.86 g/mol. Its IUPAC name is 1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
PubChem CID158031292
Molecular FormulaC134H126BBrF3Ir3N7O4P-
Molecular Weight2653.86 g/mol
Exact Mass2653.77
IUPAC Name1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine
SMILESCC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.FCCCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.FCCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.FCCc1ccc(Br)cc1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H35O2P.C20H17FN.C19H15FN.C17H19BNO2.4C11H8N.C8H8BrF.3Ir/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;21-13-4-5-16-9-11-17(12-10-16)18-6-3-7-19(15-18)20-8-1-2-14-22-20;20-12-11-15-7-9-16(10-8-15)17-4-3-5-18(14-17)19-6-1-2-13-21-19;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8-3-1-7(2-4-8)5-6-10;;;/h9-11,16-21H,3-8,12-15H2,1-2H3;1-3,6,8-12,14-15H,4-5,13H2;1-4,6-10,13-14H,11-12H2;5-7,9-12H,1-4H3;4*1-6,8-9H;1-4H,5-6H2;;;/q;7*-1;;;2*+3
InChIKeyFOZHKXJAAQEZAP-UHFFFAOYSA-N
XLogP32.99
TPSA127.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002653.86
LogP ≤ 532.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine (CID 158031292) is 1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);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 1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.FCCCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.FCCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.FCCc1ccc(Br)cc1.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
The InChIKey is FOZHKXJAAQEZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O2P.C20H17FN.C19H15FN.C17H19BNO2.4C11H8N.C8H8BrF.3Ir/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;21-13-4-5-16-9-11-17(12-10-16)18-6-3-7-19(15-18)20-8-1-2-14-22-20;20-12-11-15-7-9-16(10-8-15)17-4-3-5-18(14-17)19-6-1-2-13-21-19;1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;9-8-3-1-7(2-4-8)5-6-10;;;/h9-11,16-21H,3-8,12-15H2,1-2H3;1-3,6,8-12,14-15H,4-5,13H2;1-4,6-10,13-14H,11-12H2;5-7,9-12H,1-4H3;4*1-6,8-9H;1-4H,5-6H2;;;/q;7*-1;;;2*+3.
What are the key properties of 1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine?
1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 2653.86 g/mol, XLogP of 32.99, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-fluoroethyl)benzene;dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;2-[3-[4-(2-fluoroethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-(3-fluoropropyl)phenyl]benzene-6-id-1-yl]pyridine;iridium;bis(iridium(3+));tetrakis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 158031292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).