38-chloro-9,18,27,36,37,39,40,41-octaaza-38-indadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene

• ChemBase ID: 111021
• Molecular Formular: C32H16ClInN8
• Molecular Mass: 662.79404
• Monoisotopic Mass: 662.02252323
• SMILES: Cl[In]1n2c3=NC4=NC(=Nc5c6ccccc6c(N=C6N=C(N=c2c2c3cccc2)c2ccccc62)n15)c1ccccc41
• Canonical SMILES: Cl[In]1n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C32H16N8.ClH.In/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h1-16H;1H;/q-2;;+3/p-1
• InChIKey: AHXBXWOHQZBGFT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 38-chloro-9,18,27,36,37,39,40,41-octaaza-38-indadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene
• IUPAC Traditional name: 38-chloro-9,18,27,36,37,39,40,41-octaaza-38-indadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene
• Synonyms: PHTHALOCYANINE, CHLORO INDIUM

Database IDs

• CAS Number: 19631-19-7
• PubChem SID: 162096212
• PubChem CID: 16684919

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.3472996
• LogD (pH = 7.4): 7.3473
• Log P: 7.3473
• Molar Refractivity: 163.0891 cm^3
• Polarizability: 67.89679 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217446

MP Biomedicals Rare Chemical collection