Structural Complex
Chemical ID: J7U
IUPAC Name: chromium-5,10,15,20-tetraphenylporphyrin
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=Cc2c(-c3ccccc3)c3ccc4c(-c5ccccc5)c5[n]6->[Cr@SP1]7(<-[n]2c1c(-c1ccccc1)c1ccc(c(-c2ccccc2)c6C=C5)[n-]->71)<-[n-]34
InChI: InChI=1S/C44H28N4.Cr/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-4;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChI Key: SIKXNUDEWLFTBL-DAJBKUBHSA-N
Physiochemical Descriptor:
Formula: C44 H28 Cr N4
Molecular weight: 664.716
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.Cr/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKey InChI 1.03 NOFMEAOHIQIURG-DAJBKUBHSA-N
SMILES_CANONICAL CACTVS 3.385 [Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
SMILES CACTVS 3.385 [Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=C3C=CC4=[N]3[Cr]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=C3C=CC4=[N]3[Cr]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1
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