Structural Complex
Chemical ID: BWU
IUPAC Name: Tetraphenylporphycene contating cobalt
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2c(-c3ccccc3)c(-c3ccccc3)c3ccc4c5[n]6->[Co@SP1]7(<-[n]2c1c1ccc(c(-c2ccccc2)c(-c2ccccc2)c6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-37-25-21-33(45-37)34-23-27-39(47-34)43(31-17-9-3-10-18-31)44(32-19-11-4-12-20-32)40-28-24-36(48-40)35-22-26-38(46-35)42(41)30-15-7-2-8-16-30;/h1-28H;/q-4;+2/b34-33-,36-35-,41-37-,42-38-,42-41-,43-39-,44-40-,44-43-;
InChI Key: VEDXCDGPLJIXHU-LIDSSYNJSA-N
Physiochemical Descriptor:
Formula: C44 H28 Co N4
Molecular weight: 671.653
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 4
Heavy Atoms: 49
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-37-25-21-33(45-37)34-23-27-39(47-34)43(31-17-9-3-10-18-31)44(32-19-11-4-12-20-32)40-28-24-36(48-40)35-22-26-38(46-35)42(41)30-15-7-2-8-16-30;/h1-28H;/q-2;+2/b34-33-,36-35-,41-37-,42-38-,42-41-,43-39-,44-40-,44-43-;
InChIKey InChI 1.03 PWICVPBSZDUOSZ-LIDSSYNJSA-N
SMILES_CANONICAL CACTVS 3.385 [Co]1n2c3ccc2C(=C(c4ccccc4)C5=NC(=C6C=CC(=C(c7ccccc7)C(=C8C=CC3=N8)c9ccccc9)[N@]16)C=C5)c%10ccccc%10
SMILES CACTVS 3.385 [Co]1n2c3ccc2C(=C(c4ccccc4)C5=NC(=C6C=CC(=C(c7ccccc7)C(=C8C=CC3=N8)c9ccccc9)[N]16)C=C5)c%10ccccc%10
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=C(C3=[N]4C(=C5C=CC6=C(C(=C7C=CC8=[N]7[Co]4(N56)n9c8ccc92)c1ccccc1)c1ccccc1)C=C3)c1ccccc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C2=C(C3=[N]4C(=C5C=CC6=C(C(=C7C=CC8=[N]7[Co]4(N56)n9c8ccc92)c1ccccc1)c1ccccc1)C=C3)c1ccccc1
Feedback Form
Name
Email
Institute
Feedback