bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde

C57H50Br2N2OP2 — CID 91061816

IUPACbromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde
SMILESCc1cc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)cc1CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc(-c2ccccn2)nc1
InChIInChI=1S/C46H42Br2P2.C11H8N2O/c1-37-33-40(36-50(48,44-27-15-6-16-28-44,45-29-17-7-18-30-45)46-31-19-8-20-32-46)38(2)34-39(37)35-49(47,41-21-9-3-10-22-41,42-23-11-4-12-24-42)43-25-13-5-14-26-43;14-8-9-4-5-11(13-7-9)10-3-1-2-6-12-10/h3-34H,35-36H2,1-2H3;1-8H
InChIKeyWZSCLBPBABZYIT-UHFFFAOYSA-N
MW1000.80 g/mol
LogP12.94
Rot. Bonds12

About bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde

bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde (PubChem CID 91061816) has the molecular formula C57H50Br2N2OP2 and a molecular weight of 1000.80 g/mol. Its IUPAC name is bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde.

Molecular Properties

Compound Namebromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde
PubChem CID91061816
Molecular FormulaC57H50Br2N2OP2
Molecular Weight1000.80 g/mol
Exact Mass998.18
IUPAC Namebromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde
SMILESCc1cc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)cc1CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc(-c2ccccn2)nc1
InChIInChI=1S/C46H42Br2P2.C11H8N2O/c1-37-33-40(36-50(48,44-27-15-6-16-28-44,45-29-17-7-18-30-45)46-31-19-8-20-32-46)38(2)34-39(37)35-49(47,41-21-9-3-10-22-41,42-23-11-4-12-24-42)43-25-13-5-14-26-43;14-8-9-4-5-11(13-7-9)10-3-1-2-6-12-10/h3-34H,35-36H2,1-2H3;1-8H
InChIKeyWZSCLBPBABZYIT-UHFFFAOYSA-N
XLogP12.94
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.80
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[[Diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide
CID 45104019
5-Methyl-2-[2-(trifluoromethyl)phenyl]pyridine;6-[2-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
CID 161232529
5,6,7,8-Tetrahydronaphthalen-2-yl-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)-3-pyridinyl]methanone
CID 71653252
(3S)-3-diphenylphosphanyl-3-[3-[(1S)-1-diphenylphosphanyl-3-oxo-3-pyridin-2-ylpropyl]phenyl]-1-pyridin-2-ylpropan-1-one
CID 101542043
4-{Phenyl[4-(6-phenyl-2,2'-bipyridin-4-yl)phenyl]amino}benzaldehyde
CID 139086779
[4-[4-[[Diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium
CID 45104020
1-[[4-[4-(3-fluoropropyl)cyclohexyl]-3-methylphenyl]methyl]-3-(6-methyl-3-pyridinyl)-7H-isoquinolin-8-one
CID 144130739
4,4'-([2,2'-Bipyridine]-5,5'-diyl)dibenzaldehyde
CID 11057589
4-Iodo-3-methylbenzaldehyde;3-methyl-4-(2-methyl-4-pyridinyl)benzaldehyde;tetrakis(triphenylphosphane)
CID 54357997
4-[3-Bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)boranyl-2,4,6-trimethylphenyl]benzaldehyde
CID 58409334
Benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium
CID 58755493
(2,3,6-Triphenyl-4,5-dipyridin-2-ylphenyl)-(2,3,6-triphenyl-5-pyridin-2-yl-4-pyridin-3-ylphenyl)methanone
CID 58850905

Frequently Asked Questions

What is the IUPAC name of bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde?
The IUPAC name of bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde (CID 91061816) is bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde.
What is the SMILES notation for bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde?
The canonical SMILES for bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde is Cc1cc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)cc1CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.O=Cc1ccc(-c2ccccn2)nc1.
What is the InChIKey of bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde?
The InChIKey is WZSCLBPBABZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42Br2P2.C11H8N2O/c1-37-33-40(36-50(48,44-27-15-6-16-28-44,45-29-17-7-18-30-45)46-31-19-8-20-32-46)38(2)34-39(37)35-49(47,41-21-9-3-10-22-41,42-23-11-4-12-24-42)43-25-13-5-14-26-43;14-8-9-4-5-11(13-7-9)10-3-1-2-6-12-10/h3-34H,35-36H2,1-2H3;1-8H.
What are the key properties of bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde?
bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde has a molecular weight of 1000.80 g/mol, XLogP of 12.94, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2,5-dimethylphenyl]methyl]-triphenyl-λ5-phosphane;6-pyridin-2-ylpyridine-3-carbaldehyde is sourced from PubChem (CID 91061816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).