bis(2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethyl)amine

• ChemBase ID: 140207
• Molecular Formular: C48H41NP2
• Molecular Mass: 693.793362
• Monoisotopic Mass: 693.27142358
• SMILES: c1ccc2c(c1)ccc1c2c2c(ccc3c2cccc3)CP(C1)CCNCCP1Cc2ccc3ccccc3c2c2c(ccc3c2cccc3)C1
• Canonical SMILES: N(CCP1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3)CCP1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3
• InChI: InChI=1S/C48H41NP2/c1-5-13-41-33(9-1)17-21-37-29-50(30-38-22-18-34-10-2-6-14-42(34)46(38)45(37)41)27-25-49-26-28-51-31-39-23-19-35-11-3-7-15-43(35)47(39)48-40(32-51)24-20-36-12-4-8-16-44(36)48/h1-24,49H,25-32H2
• InChIKey: VMLOJVKKOABMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethyl)amine; (2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}ethyl)(2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethyl)amine
• IUPAC Traditional name: bis(2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethyl)amine; (2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}ethyl)(2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethyl)amine
• Synonyms: Bis(2-[(11bS)-3H-binaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]ethyl)amine; Bis(2-[(11bR)-3H-binaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]ethyl)amine; Bis(R-2-(4,5-dihydro-3H-binaphtho[1,2-c;2’,1’-e]-phosphepino)ethyl)amine; 2,2′-Bis[(R-1,1′-binaphthyl-2,2′-dimethyl)phosphino]diethylamine; Bis(S-2-(4,5-dihydro-3H-binaphtho[1,2-c;2′,1′-e]-phosphepino)ethyl)amine; 2,2′-Bis[(S-1,1′-binaphthyl-2,2′-dimethyl)phosphino]diethylamine; 双(R-2-(4,5-二氢-3H-联萘并[1,2-c;2',1'-e]-磷杂庚英并)乙基)胺; 2,2′-双[(R-1,1′-联萘-2,2′-二甲基)膦基]二乙胺; 双(S-2-(4,5-二氢-3H-联萘并[1,2-c;2′,1′-e]-磷杂庚英并)乙基)胺; 2,2′-双[(S-1,1′-联萘-2,2′-二甲基)膦基]二乙胺

Database IDs

• CAS Number: 791630-00-7; 851870-89-8
• MDL Number: MFCD09750438
• PubChem SID: 24884706; 24884705; 162234451
• PubChem CID: 11216155

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.465722
• LogD (pH = 7.4): 7.9182425
• Log P: 11.0161
• Molar Refractivity: 227.081 cm^3
• Polarizability: 92.93342 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230-236 °C
• Optical Rotation: [α]22/D -62°, c = 1 in chloroform

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 97+%
• Empirical Formula (Hill Notation): C48H41NP2

DETAILS

Sigma Aldrich - 665010

Packaging
250 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.

Sigma Aldrich - 665002

Packaging
250 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.