(1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine

C28H29N2P — CID 118118730

IUPAC(1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine
SMILESN[C@@H](c1ccccc1)[C@@H](NCCP(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N2P/c29-27(23-13-5-1-6-14-23)28(24-15-7-2-8-16-24)30-21-22-31(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-28,30H,21-22,29H2/t27-,28-/m0/s1
InChIKeyXRTYMCUFLYLJCQ-NSOVKSMOSA-N
MW424.53 g/mol
LogP5.15
Rot. Bonds9

About (1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine

(1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine (PubChem CID 118118730) has the molecular formula C28H29N2P and a molecular weight of 424.53 g/mol. Its IUPAC name is (1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine
PubChem CID118118730
Molecular FormulaC28H29N2P
Molecular Weight424.53 g/mol
Exact Mass424.21
IUPAC Name(1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine
SMILESN[C@@H](c1ccccc1)[C@@H](NCCP(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N2P/c29-27(23-13-5-1-6-14-23)28(24-15-7-2-8-16-24)30-21-22-31(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-28,30H,21-22,29H2/t27-,28-/m0/s1
InChIKeyXRTYMCUFLYLJCQ-NSOVKSMOSA-N
XLogP5.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine?
The IUPAC name of (1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine (CID 118118730) is (1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine?
The canonical SMILES for (1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine is N[C@@H](c1ccccc1)[C@@H](NCCP(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine?
The InChIKey is XRTYMCUFLYLJCQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H29N2P/c29-27(23-13-5-1-6-14-23)28(24-15-7-2-8-16-24)30-21-22-31(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-28,30H,21-22,29H2/t27-,28-/m0/s1.
What are the key properties of (1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine?
(1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine has a molecular weight of 424.53 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine is sourced from PubChem (CID 118118730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).