bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)

C198H142BrIr3N9O4P — CID 158839698

IUPACbromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)
SMILESC=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.C=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.O=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H22N.2C30H20NO.C19H18BrP.C19H14N.2C18H12NO.3C11H8N.3Ir/c1-2-23-9-5-10-24(19-23)25-11-6-12-26(20-25)27-13-7-14-28(21-27)29-15-8-16-30(22-29)31-17-3-4-18-32-31;2*32-21-22-7-3-8-23(17-22)24-9-4-10-25(18-24)26-11-5-12-27(19-26)28-13-6-14-29(20-28)30-15-1-2-16-31-30;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-2-15-7-5-8-16(13-15)17-9-6-10-18(14-17)19-11-3-4-12-20-19;2*20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2-15,17-22H,1H2;2*1-13,15-21H;2-16H,1H3;2-9,11-14H,1H2;2*1-7,9-13H;3*1-6,8-9H;;;/q3*-1;;6*-1;3*+3
InChIKeyXCKIBBLMUMHJNK-UHFFFAOYSA-N
MW3398.90 g/mol
LogP47.93
Rot. Bonds30

About bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)

bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde) (PubChem CID 158839698) has the molecular formula C198H142BrIr3N9O4P and a molecular weight of 3398.90 g/mol. Its IUPAC name is bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde).

Molecular Properties

Compound Namebromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)
PubChem CID158839698
Molecular FormulaC198H142BrIr3N9O4P
Molecular Weight3398.90 g/mol
Exact Mass3397.90
IUPAC Namebromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)
SMILESC=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.C=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.O=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H22N.2C30H20NO.C19H18BrP.C19H14N.2C18H12NO.3C11H8N.3Ir/c1-2-23-9-5-10-24(19-23)25-11-6-12-26(20-25)27-13-7-14-28(21-27)29-15-8-16-30(22-29)31-17-3-4-18-32-31;2*32-21-22-7-3-8-23(17-22)24-9-4-10-25(18-24)26-11-5-12-27(19-26)28-13-6-14-29(20-28)30-15-1-2-16-31-30;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-2-15-7-5-8-16(13-15)17-9-6-10-18(14-17)19-11-3-4-12-20-19;2*20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2-15,17-22H,1H2;2*1-13,15-21H;2-16H,1H3;2-9,11-14H,1H2;2*1-7,9-13H;3*1-6,8-9H;;;/q3*-1;;6*-1;3*+3
InChIKeyXCKIBBLMUMHJNK-UHFFFAOYSA-N
XLogP47.93
TPSA184.29 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms216
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003398.90
LogP ≤ 547.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)?
The IUPAC name of bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde) (CID 158839698) is bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde).
What is the SMILES notation for bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)?
The canonical SMILES for bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde) is C=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.C=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.O=Cc1cccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)c1.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)?
The InChIKey is XCKIBBLMUMHJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N.2C30H20NO.C19H18BrP.C19H14N.2C18H12NO.3C11H8N.3Ir/c1-2-23-9-5-10-24(19-23)25-11-6-12-26(20-25)27-13-7-14-28(21-27)29-15-8-16-30(22-29)31-17-3-4-18-32-31;2*32-21-22-7-3-8-23(17-22)24-9-4-10-25(18-24)26-11-5-12-27(19-26)28-13-6-14-29(20-28)30-15-1-2-16-31-30;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-2-15-7-5-8-16(13-15)17-9-6-10-18(14-17)19-11-3-4-12-20-19;2*20-13-14-5-3-6-15(11-14)16-7-4-8-17(12-16)18-9-1-2-10-19-18;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h2-15,17-22H,1H2;2*1-13,15-21H;2-16H,1H3;2-9,11-14H,1H2;2*1-7,9-13H;3*1-6,8-9H;;;/q3*-1;;6*-1;3*+3.
What are the key properties of bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)?
bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde) has a molecular weight of 3398.90 g/mol, XLogP of 47.93, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-methyl-triphenyl-λ5-phosphane;2-[3-(3-ethenylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;tris(iridium(3+));tris(2-phenylpyridine);bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde);bis(3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde) is sourced from PubChem (CID 158839698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).