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

C130H96BrIr2N6O3P — CID 158670438

IUPACbromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
SMILESC=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].[Ir+3]
InChIInChI=1S/C19H18BrP.3C19H14N.3C18H12NO.2Ir/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;3*1-2-15-9-11-16(12-10-15)17-6-5-7-18(14-17)19-8-3-4-13-20-19;3*20-13-14-7-9-15(10-8-14)16-4-3-5-17(12-16)18-6-1-2-11-19-18;;/h2-16H,1H3;3*2-6,8-14H,1H2;3*1-4,6-13H;;/q;6*-1;2*+3
InChIKeyLFRTWHBHOJQYKK-UHFFFAOYSA-N
MW2285.55 g/mol
LogP31.11
Rot. Bonds21

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

bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) (PubChem CID 158670438) has the molecular formula C130H96BrIr2N6O3P and a molecular weight of 2285.55 g/mol. Its IUPAC name is bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde).

Molecular Properties

Compound Namebromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
PubChem CID158670438
Molecular FormulaC130H96BrIr2N6O3P
Molecular Weight2285.55 g/mol
Exact Mass2284.57
IUPAC Namebromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
SMILESC=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].[Ir+3]
InChIInChI=1S/C19H18BrP.3C19H14N.3C18H12NO.2Ir/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;3*1-2-15-9-11-16(12-10-15)17-6-5-7-18(14-17)19-8-3-4-13-20-19;3*20-13-14-7-9-15(10-8-14)16-4-3-5-17(12-16)18-6-1-2-11-19-18;;/h2-16H,1H3;3*2-6,8-14H,1H2;3*1-4,6-13H;;/q;6*-1;2*+3
InChIKeyLFRTWHBHOJQYKK-UHFFFAOYSA-N
XLogP31.11
TPSA128.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002285.55
LogP ≤ 531.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

2-(4-Methyl-2-pyridinyl)pyridine-4-carbaldehyde;bis(2-pyridin-2-ylpyridine);ruthenium
CID 139258422
Bis[3,5-bis(3-pyridin-2-ylphenyl)phenyl]methanone
CID 58299074
4-[(11S)-5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde
CID 58843286
4-[5,6,9,10-Tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde
CID 59118364
4-[3-(4-Formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)
CID 59800879
Iridium(3+);tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
CID 59800900
iridium(3+);2-phenylpyridine;bis(4-(N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]anilino)benzaldehyde)
CID 59800902
Iridium(3+);2-phenylpyridine;3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde;3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde
CID 59800923
Iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)
CID 59800932
Iridium;2-phenylpyridine;bis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
CID 59800938
2-[3-[3-[3-(4-Ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+);2-phenylpyridine;4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde
CID 59800945
4-[(2S,11S)-5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde
CID 60083067

Frequently Asked Questions

What is the IUPAC name of bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
The IUPAC name of bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) (CID 158670438) is bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde).
What is the SMILES notation for bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
The canonical SMILES for bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) is C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.O=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].[Ir+3].
What is the InChIKey of bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
The InChIKey is LFRTWHBHOJQYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrP.3C19H14N.3C18H12NO.2Ir/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;3*1-2-15-9-11-16(12-10-15)17-6-5-7-18(14-17)19-8-3-4-13-20-19;3*20-13-14-7-9-15(10-8-14)16-4-3-5-17(12-16)18-6-1-2-11-19-18;;/h2-16H,1H3;3*2-6,8-14H,1H2;3*1-4,6-13H;;/q;6*-1;2*+3.
What are the key properties of bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)?
bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) has a molecular weight of 2285.55 g/mol, XLogP of 31.11, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-methyl-triphenyl-λ5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde) is sourced from PubChem (CID 158670438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).