22,22-dichloro-4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene

• ChemBase ID: 157119
• Molecular Formular: C36H54Cl2N4Sn
• Molecular Mass: 732.44776
• Monoisotopic Mass: 732.27474711
• SMILES: CCc1c(c2n3c1CC1NC(Cc4n(c(c(c4CC)CC)CC4NC(C2)C(=C4CC)CC)[Sn]3(Cl)Cl)C(=C1CC)CC)CC
• Canonical SMILES: CCC1=C(CC)C2NC1Cc1c(CC)c(c3n1[Sn](n1c(C2)c(CC)c(c1CC1NC(C3)C(=C1CC)CC)CC)(Cl)Cl)CC
• InChI: InChI=1S/C36H54N4.2ClH.Sn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;;;/h29-30,35-37,40H,9-20H2,1-8H3;2*1H;/q-2;;;+4/p-2
• InChIKey: AHQOUWGBWLLNBM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 22,22-dichloro-4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-stannahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaene
• IUPAC Traditional name: 22,22-dichloro-4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-stannahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaene
• Synonyms: (Sn(IV)[OEP]Cl2); 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine tin(IV) dichloride; Sn(IV)-octaethylporphyrine dichloride; Phthalate Ionophore I; 2,3,7,8,12,13,17,18-八乙基-21H,23H-卟吩锡(IV)二氯化物; 八乙基卟吩二氯化锡; 邻苯二甲酸盐离子载体 I

Database IDs

• CAS Number: 25777-43-9
• MDL Number: MFCD11975208
• PubChem SID: 162251256
• PubChem CID: 71312400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.310026
• LogD (pH = 7.4): -4.530085
• Log P: 1.8876
• Molar Refractivity: 187.1852 cm^3
• Polarizability: 74.86948 Å^3
• Polar Surface Area: 33.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C36H44Cl2N4Sn

DETAILS

Sigma Aldrich - 30513

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH