2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline

C38H31F3N2P2 — CID 139489613

IUPAC2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCc2cccc(CP(c3ccccc3)c3ccccc3)n2)c(P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C38H31F3N2P2/c39-38(40,41)29-24-25-36(37(26-29)45(34-20-9-3-10-21-34)35-22-11-4-12-23-35)42-27-30-14-13-15-31(43-30)28-44(32-16-5-1-6-17-32)33-18-7-2-8-19-33/h1-26,42H,27-28H2
InChIKeyORZBPLUHZXAQCI-UHFFFAOYSA-N
MW634.62 g/mol
LogP8.10
Rot. Bonds10

About 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline

2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline (PubChem CID 139489613) has the molecular formula C38H31F3N2P2 and a molecular weight of 634.62 g/mol. Its IUPAC name is 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline
PubChem CID139489613
Molecular FormulaC38H31F3N2P2
Molecular Weight634.62 g/mol
Exact Mass634.19
IUPAC Name2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCc2cccc(CP(c3ccccc3)c3ccccc3)n2)c(P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C38H31F3N2P2/c39-38(40,41)29-24-25-36(37(26-29)45(34-20-9-3-10-21-34)35-22-11-4-12-23-35)42-27-30-14-13-15-31(43-30)28-44(32-16-5-1-6-17-32)33-18-7-2-8-19-33/h1-26,42H,27-28H2
InChIKeyORZBPLUHZXAQCI-UHFFFAOYSA-N
XLogP8.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline (CID 139489613) is 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCc2cccc(CP(c3ccccc3)c3ccccc3)n2)c(P(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline?
The InChIKey is ORZBPLUHZXAQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3N2P2/c39-38(40,41)29-24-25-36(37(26-29)45(34-20-9-3-10-21-34)35-22-11-4-12-23-35)42-27-30-14-13-15-31(43-30)28-44(32-16-5-1-6-17-32)33-18-7-2-8-19-33/h1-26,42H,27-28H2.
What are the key properties of 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline?
2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline has a molecular weight of 634.62 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphanyl-N-[[6-(diphenylphosphanylmethyl)-2-pyridinyl]methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 139489613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).