ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

C44H37N2O2P — CID 10349359

About ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate

ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (PubChem CID 10349359) has the molecular formula C44H37N2O2P and a molecular weight of 656.77 g/mol. Its IUPAC name is ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
• PubChem CID: 10349359
• Molecular Formula: C44H37N2O2P
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.26
• IUPAC Name: ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
• SMILES: CCOC(=O)/C(=C/c1cc(N=C=C(c2ccccc2)c2ccccc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H37N2O2P/c1-3-48-44(47)43(46-49(39-23-13-6-14-24-39,40-25-15-7-16-26-40)41-27-17-8-18-28-41)32-37-31-38(30-29-34(37)2)45-33-42(35-19-9-4-10-20-35)36-21-11-5-12-22-36/h4-32H,3H2,1-2H3/b43-32-
• InChIKey: HETCLLUCCWFMLZ-SLSZCLEPSA-N
• XLogP: 9.51
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?

The IUPAC name of ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate (CID 10349359) is ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?

The canonical SMILES for ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is CCOC(=O)/C(=C/c1cc(N=C=C(c2ccccc2)c2ccccc2)ccc1C)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?

The InChIKey is HETCLLUCCWFMLZ-SLSZCLEPSA-N. The full InChI is InChI=1S/C44H37N2O2P/c1-3-48-44(47)43(46-49(39-23-13-6-14-24-39,40-25-15-7-16-26-40)41-27-17-8-18-28-41)32-37-31-38(30-29-34(37)2)45-33-42(35-19-9-4-10-20-35)36-21-11-5-12-22-36/h4-32H,3H2,1-2H3/b43-32-.

What are the key properties of ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate?

ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate has a molecular weight of 656.77 g/mol, XLogP of 9.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[5-(2,2-diphenylethenylideneamino)-2-methylphenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate is sourced from PubChem (CID 10349359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).