bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde

C101H109Br2NO14P2 — CID 160545797

IUPACbromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde
SMILESBrP(Cc1ccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1.COCCCCCCOc1c(OC)cc(/C=C/c2cccc(/C=C/c3cc(OC)c(C)c(OC)c3)n2)cc1OC.COc1cc(C=O)cc(OC)c1OCCCCCCOc1c(OC)cc(C=O)cc1OC
InChIInChI=1S/C44H38Br2P2.C33H41NO6.C24H30O8/c45-47(39-19-7-1-8-20-39,40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-48(46,42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;1-24-29(36-3)20-25(21-30(24)37-4)14-16-27-12-11-13-28(34-27)17-15-26-22-31(38-5)33(32(23-26)39-6)40-19-10-8-7-9-18-35-2;1-27-19-11-17(15-25)12-20(28-2)23(19)31-9-7-5-6-8-10-32-24-21(29-3)13-18(16-26)14-22(24)30-4/h1-34H,35-36H2;11-17,20-23H,7-10,18-19H2,1-6H3;11-16H,5-10H2,1-4H3/b;16-14+,17-15+;
InChIKeyQXKJDFVODSJDRR-HDYCLNMHSA-N
MW1782.73 g/mol
LogP22.08
Rot. Bonds41

About bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde

bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde (PubChem CID 160545797) has the molecular formula C101H109Br2NO14P2 and a molecular weight of 1782.73 g/mol. Its IUPAC name is bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Namebromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde
PubChem CID160545797
Molecular FormulaC101H109Br2NO14P2
Molecular Weight1782.73 g/mol
Exact Mass1779.57
IUPAC Namebromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde
SMILESBrP(Cc1ccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1.COCCCCCCOc1c(OC)cc(/C=C/c2cccc(/C=C/c3cc(OC)c(C)c(OC)c3)n2)cc1OC.COc1cc(C=O)cc(OC)c1OCCCCCCOc1c(OC)cc(C=O)cc1OC
InChIInChI=1S/C44H38Br2P2.C33H41NO6.C24H30O8/c45-47(39-19-7-1-8-20-39,40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-48(46,42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;1-24-29(36-3)20-25(21-30(24)37-4)14-16-27-12-11-13-28(34-27)17-15-26-22-31(38-5)33(32(23-26)39-6)40-19-10-8-7-9-18-35-2;1-27-19-11-17(15-25)12-20(28-2)23(19)31-9-7-5-6-8-10-32-24-21(29-3)13-18(16-26)14-22(24)30-4/h1-34H,35-36H2;11-17,20-23H,7-10,18-19H2,1-6H3;11-16H,5-10H2,1-4H3/b;16-14+,17-15+;
InChIKeyQXKJDFVODSJDRR-HDYCLNMHSA-N
XLogP22.08
TPSA157.79 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds41
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.73
LogP ≤ 522.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde?
The IUPAC name of bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde (CID 160545797) is bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde.
What is the SMILES notation for bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde?
The canonical SMILES for bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde is BrP(Cc1ccc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1.COCCCCCCOc1c(OC)cc(/C=C/c2cccc(/C=C/c3cc(OC)c(C)c(OC)c3)n2)cc1OC.COc1cc(C=O)cc(OC)c1OCCCCCCOc1c(OC)cc(C=O)cc1OC.
What is the InChIKey of bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde?
The InChIKey is QXKJDFVODSJDRR-HDYCLNMHSA-N. The full InChI is InChI=1S/C44H38Br2P2.C33H41NO6.C24H30O8/c45-47(39-19-7-1-8-20-39,40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-48(46,42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;1-24-29(36-3)20-25(21-30(24)37-4)14-16-27-12-11-13-28(34-27)17-15-26-22-31(38-5)33(32(23-26)39-6)40-19-10-8-7-9-18-35-2;1-27-19-11-17(15-25)12-20(28-2)23(19)31-9-7-5-6-8-10-32-24-21(29-3)13-18(16-26)14-22(24)30-4/h1-34H,35-36H2;11-17,20-23H,7-10,18-19H2,1-6H3;11-16H,5-10H2,1-4H3/b;16-14+,17-15+;.
What are the key properties of bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde?
bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde has a molecular weight of 1782.73 g/mol, XLogP of 22.08, 41 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]phenyl]methyl]-triphenyl-λ5-phosphane;2-[(E)-2-[3,5-dimethoxy-4-(6-methoxyhexoxy)phenyl]ethenyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]pyridine;4-[6-(4-formyl-2,6-dimethoxyphenoxy)hexoxy]-3,5-dimethoxybenzaldehyde is sourced from PubChem (CID 160545797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).