chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine

C55H51ClN3O4P — CID 162143411

IUPACchloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
SMILESCOc1cc(/C=C/c2ccncc2)c(OC)cc1/C=C/c1ccncc1.COc1cc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)cc1Cc1ccncc1
InChIInChI=1S/C33H31ClNO2P.C22H20N2O2/c1-36-32-24-28(33(37-2)23-27(32)22-26-18-20-35-21-19-26)25-38(34,29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;1-25-21-15-20(6-4-18-9-13-24-14-10-18)22(26-2)16-19(21)5-3-17-7-11-23-12-8-17/h3-21,23-24H,22,25H2,1-2H3;3-16H,1-2H3/b;5-3+,6-4+
InChIKeyZKFPNNOQZVTZTM-YYZUWOOQSA-N
MW884.46 g/mol
LogP11.71
Rot. Bonds15

About chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine

chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine (PubChem CID 162143411) has the molecular formula C55H51ClN3O4P and a molecular weight of 884.46 g/mol. Its IUPAC name is chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine.

Molecular Properties

Compound Namechloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
PubChem CID162143411
Molecular FormulaC55H51ClN3O4P
Molecular Weight884.46 g/mol
Exact Mass883.33
IUPAC Namechloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
SMILESCOc1cc(/C=C/c2ccncc2)c(OC)cc1/C=C/c1ccncc1.COc1cc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)cc1Cc1ccncc1
InChIInChI=1S/C33H31ClNO2P.C22H20N2O2/c1-36-32-24-28(33(37-2)23-27(32)22-26-18-20-35-21-19-26)25-38(34,29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;1-25-21-15-20(6-4-18-9-13-24-14-10-18)22(26-2)16-19(21)5-3-17-7-11-23-12-8-17/h3-21,23-24H,22,25H2,1-2H3;3-16H,1-2H3/b;5-3+,6-4+
InChIKeyZKFPNNOQZVTZTM-YYZUWOOQSA-N
XLogP11.71
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.46
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
The IUPAC name of chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine (CID 162143411) is chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine.
What is the SMILES notation for chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
The canonical SMILES for chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine is COc1cc(/C=C/c2ccncc2)c(OC)cc1/C=C/c1ccncc1.COc1cc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)cc1Cc1ccncc1.
What is the InChIKey of chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
The InChIKey is ZKFPNNOQZVTZTM-YYZUWOOQSA-N. The full InChI is InChI=1S/C33H31ClNO2P.C22H20N2O2/c1-36-32-24-28(33(37-2)23-27(32)22-26-18-20-35-21-19-26)25-38(34,29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;1-25-21-15-20(6-4-18-9-13-24-14-10-18)22(26-2)16-19(21)5-3-17-7-11-23-12-8-17/h3-21,23-24H,22,25H2,1-2H3;3-16H,1-2H3/b;5-3+,6-4+.
What are the key properties of chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine?
chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine has a molecular weight of 884.46 g/mol, XLogP of 11.71, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[[2,5-dimethoxy-4-(pyridin-4-ylmethyl)phenyl]methyl]-triphenyl-λ5-phosphane;4-[(E)-2-[2,5-dimethoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine is sourced from PubChem (CID 162143411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).