ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

C48H42N2O2P2 — CID 10032930

IUPACethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H42N2O2P2/c1-3-52-48(51)47(50-54(44-28-16-7-17-29-44,45-30-18-8-19-31-45)46-32-20-9-21-33-46)37-39-36-40(35-34-38(39)2)49-53(41-22-10-4-11-23-41,42-24-12-5-13-25-42)43-26-14-6-15-27-43/h4-37H,3H2,1-2H3/b47-37-
InChIKeyAPVBPJJOTFQKKE-AANPHTAWSA-N
MW740.82 g/mol
LogP9.89
Rot. Bonds11

About ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (PubChem CID 10032930) has the molecular formula C48H42N2O2P2 and a molecular weight of 740.82 g/mol. Its IUPAC name is ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
PubChem CID10032930
Molecular FormulaC48H42N2O2P2
Molecular Weight740.82 g/mol
Exact Mass740.27
IUPAC Nameethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H42N2O2P2/c1-3-52-48(51)47(50-54(44-28-16-7-17-29-44,45-30-18-8-19-31-45)46-32-20-9-21-33-46)37-39-36-40(35-34-38(39)2)49-53(41-22-10-4-11-23-41,42-24-12-5-13-25-42)43-26-14-6-15-27-43/h4-37H,3H2,1-2H3/b47-37-
InChIKeyAPVBPJJOTFQKKE-AANPHTAWSA-N
XLogP9.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (CID 10032930) is ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is CCOC(=O)/C(=C/c1cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
The InChIKey is APVBPJJOTFQKKE-AANPHTAWSA-N. The full InChI is InChI=1S/C48H42N2O2P2/c1-3-52-48(51)47(50-54(44-28-16-7-17-29-44,45-30-18-8-19-31-45)46-32-20-9-21-33-46)37-39-36-40(35-34-38(39)2)49-53(41-22-10-4-11-23-41,42-24-12-5-13-25-42)43-26-14-6-15-27-43/h4-37H,3H2,1-2H3/b47-37-.
What are the key properties of ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?
ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate has a molecular weight of 740.82 g/mol, XLogP of 9.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-methyl-5-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is sourced from PubChem (CID 10032930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).