2,7-di-tert-butyl-9,9-dimethyl-4-N,5-N-bis(4-{7,12,17-triphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl}phenyl)-9H-xanthene-4,5-dicarboxamide

• ChemBase ID: 157419
• Molecular Formular: C113H88N10O3
• Molecular Mass: 1633.97302
• Monoisotopic Mass: 1632.70408673
• SMILES: CC1(c2c(c(cc(c2)C(C)(C)C)C(=O)Nc2ccc(cc2)/C/2=C\3/N=C(/C(=c/4\[nH]/c(=C(\C5=N/C(=C(\c6[nH]c2cc6)/c2ccccc2)/C=C5)/c2ccccc2)/cc4)/c2ccccc2)C=C3)Oc2c1cc(cc2C(=O)Nc1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccccc1)/C=C4)/c1ccccc1)/cc3)/c1ccccc1)C=C2)C(C)(C)C)C
• Canonical SMILES: O=C(c1cc(cc2c1Oc1c(cc(cc1C2(C)C)C(C)(C)C)C(=O)Nc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[nH]2)/c1ccccc1)C(C)(C)C)Nc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[nH]2)/c1ccccc1
• InChI: InChI=1S/C113H88N10O3/c1-111(2,3)75-63-79(109(124)114-77-43-39-73(40-44-77)105-95-59-55-91(120-95)101(69-31-19-11-20-32-69)87-51-47-83(116-87)99(67-27-15-9-16-28-67)84-48-52-88(117-84)102(70-33-21-12-22-34-70)92-56-60-96(105)121-92)107-81(65-75)113(7,8)82-66-76(112(4,5)6)64-80(108(82)126-107)110(125)115-78-45-41-74(42-46-78)106-97-61-57-93(122-97)103(71-35-23-13-24-36-71)89-53-49-85(118-89)100(68-29-17-10-18-30-68)86-50-54-90(119-86)104(72-37-25-14-26-38-72)94-58-62-98(106)123-94/h9-66,116,118,121,123H,1-8H3,(H,114,124)(H,115,125)/b99-83-,99-84-,100-85-,100-86-,101-87-,101-91-,102-88-,102-92-,103-89-,103-93-,104-90-,104-94-,105-95-,105-96-,106-97-,106-98-
• InChIKey: JIKRGXBBUHYWQH-YZVDOJMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-di-tert-butyl-9,9-dimethyl-4-N,5-N-bis(4-{7,12,17-triphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl}phenyl)-9H-xanthene-4,5-dicarboxamide
• IUPAC Traditional name: 2,7-di-tert-butyl-9,9-dimethyl-4-N,5-N-bis(4-{7,12,17-triphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl}phenyl)xanthene-4,5-dicarboxamide
• Synonyms: 2,7-Bis(1,1-dimethylethyl)-9,9-dimethyl-N,N′-bis[4-(10,15,20-triphenyl-21H,23H-porphin-5-yl)phenyl]-9H-xanthene-4,5-dicarboxamide; Lead Ionophore VIII; 2,7-双(1,1-二甲基乙基)-9,9-二甲基-N,N′-双[4-(10,15,20-三苯基-21H,23H-卟吩-5-基)苯基]-9H-占吨-4,5-二甲酰胺; 铅离子载体 VIII

Database IDs

• CAS Number: 1036737-44-6
• MDL Number: MFCD17015246
• PubChem SID: 162251556
• PubChem CID: 71312481

CALCULATED PROPERTIES

• Acid pKa: 10.966129
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 27.796486
• LogD (pH = 7.4): 27.946384
• Log P: 27.9485
• Molar Refractivity: 517.7817 cm^3
• Polarizability: 215.54057 Å^3
• Polar Surface Area: 182.15 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: Selectophore™
• Quality: function tested

DETAILS

Sigma Aldrich - 61796

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