N-(diphenylphosphanyl)-1-{2-[(diphenylphosphanyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl}-5,6,7,8-tetrahydronaphthalen-2-amine

• ChemBase ID: 303805
• Molecular Formular: C44H42N2P2
• Molecular Mass: 660.765202
• Monoisotopic Mass: 660.28232261
• SMILES: c1ccc(cc1)P(c1ccccc1)Nc1ccc2c(c1c1c(ccc3c1CCCC3)NP(c1ccccc1)c1ccccc1)CCCC2
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)Nc1ccc2c(c1c1c(ccc3c1CCCC3)NP(c1ccccc1)c1ccccc1)CCCC2
• InChI: InChI=1S/C44H42N2P2/c1-5-19-35(20-6-1)47(36-21-7-2-8-22-36)45-41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46-48(37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-12,19-26,29-32,45-46H,13-18,27-28H2
• InChIKey: GTPWPBWUIWYZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diphenylphosphanyl)-1-{2-[(diphenylphosphanyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl}-5,6,7,8-tetrahydronaphthalen-2-amine
• IUPAC Traditional name: N-(diphenylphosphanyl)-1-{2-[(diphenylphosphanyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl}-5,6,7,8-tetrahydronaphthalen-2-amine
• Synonyms: (R)-(+)-2,2'-Bis(N-diphenylphosphinoamino)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl, CTH-(R)-BINAM; (S)-(-)-2,2'-Bis(N-diphenylphosphinoamino)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl, CTH-(S)-BINAM

Database IDs

• CAS Number: 229177-79-1; 208248-67-3
• MDL Number: MFCD04974231

CALCULATED PROPERTIES

• Acid pKa: 15.823952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 11.204876
• LogD (pH = 7.4): 11.204998
• Log P: 11.205
• Molar Refractivity: 207.301 cm^3
• Polarizability: 80.523796 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder, packaged under argon

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%