5,10,20-tris(3,5-ditert-butylphenyl)-15-hex-1-ynyl-21,22-dihydroporphyrin

Systemtic Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-hex-1-ynyl-21,22-dihydroporphyrin Openeye Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-hex-1-ynyl-21,22-dihydroporphyrin CAS Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-hex-1-ynyl-21,22-dihydroporphyrin IUPAC Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-hex-1-ynyl-21,22-dihydroporphyrin Traditional Name: 5,10,20-tris(3,5-ditert-butylphenyl)-15-hex-1-ynyl-21,22-dihydroporphine Formula: C68H82N4 MolecularWeight: 955.40548

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC#CC1=C2C=CC(=N2)C(=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC1=N5)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)N3)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C

Isomeric SMILES

CCCCC#CC1=C2C=CC(=N2)C(=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC1=N5)C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)N3)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C68H82N4/c1-20-21-22-23-24-51-52-25-27-54(69-52)60(42-33-45(63(2,3)4)39-46(34-42)64(5,6)7)56-29-31-58(71-56)62(44-37-49(67(14,15)16)41-50(38-44)68(17,18)19)59-32-30-57(72-59)61(55-28-26-53(51)70-55)43-35-47(65(8,9)10)40-48(36-43)66(11,12)13/h25-41,71-72H,20-22H2,1-19H3