Structural Complex
Chemical ID: VPC
IUPAC Name: Phthalocyanine containing GA
Formal Charge: 1
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(c1)-c1nc3c4ccccc4c4nc5[n]6->[Ga@SP1+3]7(<-[n]1c-2nc1c2ccccc2c(nc6-c2ccccc2-5)[n-]->71)<-[n-]34
InChI: InChI=1S/C32H16N8.Ga/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;/q-4;+5
InChI Key: YEGUUBFPWUMGHT-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C32 H16 Ga N8
Molecular weight: 582.246
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 0
Heavy Atoms: 41
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C32H16N8.Ga/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;/q-2;+2
InChIKey InChI 1.03 WBSOKGMOXCALAG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [Ga]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N=C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccccc4%10
SMILES CACTVS 3.385 [Ga]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N=C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccccc4%10
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c3n4c2N=C5c6ccccc6C7=[N]5[Ga]48N9C(=NC1=[N]8C(=N3)c2c1cccc2)c1ccccc1C9=N7
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c3n4c2N=C5c6ccccc6C7=[N]5[Ga]48N9C(=NC1=[N]8C(=N3)c2c1cccc2)c1ccccc1C9=N7
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