N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine

C32H31N2O2PS — CID 11865027

IUPACN-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine
SMILESCOc1ccc(/N=C/c2ccc(O[P@](=S)(/C=C3/N(C)c4ccccc4C3(C)C)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H31N2O2PS/c1-32(2)29-12-8-9-13-30(29)34(3)31(32)23-37(38,28-10-6-5-7-11-28)36-27-18-14-24(15-19-27)22-33-25-16-20-26(35-4)21-17-25/h5-23H,1-4H3/b31-23+,33-22+/t37-/m0/s1
InChIKeyOAIDRGLYUJGANY-FVNQKZSFSA-N
MW538.65 g/mol
LogP7.81
Rot. Bonds7

About N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine

N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine (PubChem CID 11865027) has the molecular formula C32H31N2O2PS and a molecular weight of 538.65 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine
PubChem CID11865027
Molecular FormulaC32H31N2O2PS
Molecular Weight538.65 g/mol
Exact Mass538.18
IUPAC NameN-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine
SMILESCOc1ccc(/N=C/c2ccc(O[P@](=S)(/C=C3/N(C)c4ccccc4C3(C)C)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H31N2O2PS/c1-32(2)29-12-8-9-13-30(29)34(3)31(32)23-37(38,28-10-6-5-7-11-28)36-27-18-14-24(15-19-27)22-33-25-16-20-26(35-4)21-17-25/h5-23H,1-4H3/b31-23+,33-22+/t37-/m0/s1
InChIKeyOAIDRGLYUJGANY-FVNQKZSFSA-N
XLogP7.81
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine?
The IUPAC name of N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine (CID 11865027) is N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine.
What is the SMILES notation for N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine?
The canonical SMILES for N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine is COc1ccc(/N=C/c2ccc(O[P@](=S)(/C=C3/N(C)c4ccccc4C3(C)C)c3ccccc3)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine?
The InChIKey is OAIDRGLYUJGANY-FVNQKZSFSA-N. The full InChI is InChI=1S/C32H31N2O2PS/c1-32(2)29-12-8-9-13-30(29)34(3)31(32)23-37(38,28-10-6-5-7-11-28)36-27-18-14-24(15-19-27)22-33-25-16-20-26(35-4)21-17-25/h5-23H,1-4H3/b31-23+,33-22+/t37-/m0/s1.
What are the key properties of N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine?
N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine has a molecular weight of 538.65 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-[4-[phenyl-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]phosphinothioyl]oxyphenyl]methanimine is sourced from PubChem (CID 11865027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).