13-{[5-({12,14-dimethyl-13-oxo-12,14-diaza-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}(methyl)amino)pentyl](methyl)amino}-12,14-dimethyl-12,14-diaza-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-one

• ChemBase ID: 142849
• Molecular Formular: C51H52N6O2P2
• Molecular Mass: 842.945102
• Monoisotopic Mass: 842.36269819
• SMILES: CN1c2ccc3ccccc3c2c2c3ccccc3ccc2N(P1(=O)N(C)CCCCCN(C)P1(=O)N(c2ccc3ccccc3c2c2c3ccccc3ccc2N1C)C)C
• Canonical SMILES: CN(P1(=O)N(C)c2ccc3c(c2c2c(N1C)ccc1c2cccc1)cccc3)CCCCCN(P1(=O)N(C)c2ccc3c(c2c2c(N1C)ccc1c2cccc1)cccc3)C
• InChI: InChI=1S/C51H52N6O2P2/c1-52(60(58)54(3)44-30-26-36-18-8-12-22-40(36)48(44)49-41-23-13-9-19-37(41)27-31-45(49)55(60)4)34-16-7-17-35-53(2)61(59)56(5)46-32-28-38-20-10-14-24-42(38)50(46)51-43-25-15-11-21-39(43)29-33-47(51)57(61)6/h8-15,18-33H,7,16-17,34-35H2,1-6H3
• InChIKey: HTIRTTKKZTYOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-{[5-({12,14-dimethyl-13-oxo-12,14-diaza-13λ^5-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}(methyl)amino)pentyl](methyl)amino}-12,14-dimethyl-12,14-diaza-13λ^5-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-one
• IUPAC Traditional name: 13-{[5-({12,14-dimethyl-13-oxo-12,14-diaza-13λ^5-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}(methyl)amino)pentyl](methyl)amino}-12,14-dimethyl-12,14-diaza-13λ^5-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-one
• Synonyms: N,N′-Bis[(11bR)-3,5-dihydro-3,5-dimethyl-4-oxido-4H-dinaphtho[2,1-d:1′,2′-f][1,3,2]diazaphosphepin-4-yl]-N,N′-dimethyl-1,5-pentanediamine; N,N′-双[(11bR)-3,5-二氢-3,5-二甲基-4-环氧-4H-二萘并[2,1-d:1′,2′-f][1,3,2]二氮杂磷杂庚英-4-基]-N,N′-二甲基-1,5-戊二胺

Database IDs

• CAS Number: 352310-87-3
• MDL Number: MFCD16621438
• PubChem SID: 162237075
• PubChem CID: 11491380

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 7.982699
• LogD (pH = 7.4): 7.982715
• Log P: 7.9827156
• Molar Refractivity: 252.4862 cm^3
• Polarizability: 105.170616 Å^3
• Polar Surface Area: 53.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139-146 °C
• Optical Rotation: [α]22/D -320°, c = 0.5 in methanol

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Impurities: ≤20 wt. % benzene
• Empirical Formula (Hill Notation): C51H52N6O2P2

DETAILS

Sigma Aldrich - 715549

Packaging
100 mg in glass bottle