buta-1,3-diene; 2-diphenylphosphaniumylethyl(diphenyl)phosphanium; iron(6+); 1,2,3,4,5-pentamethylcyclopenta-1,3-diene

Systemtic Name: buta-1,3-diene; 2-diphenylphosphaniumylethyl(diphenyl)phosphanium; iron(6+); 1,2,3,4,5-pentamethylcyclopenta-1,3-diene Openeye Name: buta-1,3-diene; 2-diphenylphosphaniumylethyl(diphenyl)phosphonium; iron(6+); 1,2,3,4,5-pentamethylcyclopenta-1,3-diene CAS Name: buta-1,3-diene; 2-diphenylphosphiniumylethyl(diphenyl)phosphonium; iron(6+); 1,2,3,4,5-pentamethylcyclopenta-1,3-diene IUPAC Name: buta-1,3-diene; 2-diphenylphosphaniumylethyl(diphenyl)phosphanium; iron(6+); 1,2,3,4,5-pentamethylcyclopenta-1,3-diene Traditional Name: buta-1,3-diene; 2-diphenylphosphiniumylethyl(diphenyl)phosphonium; iron(6+); 1,2,3,4,5-pentamethylcyclopenta-1,3-diene Formula: C76H86Fe2P4+12 MolecularWeight: 1235.081084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.[CH-]=CC=[CH-].C1=CC=C(C=C1)[PH+](CC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)[PH+](CC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Fe+6].[Fe+6]

Isomeric SMILES

C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.[CH-]=CC=[CH-].C1=CC=C(C=C1)[PH+](CC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)[PH+](CC[PH+](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.[Fe+6].[Fe+6]

InChI

InChI=1S/2C26H24P2.2C10H15.C4H4.2Fe/c2*1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;2*1-6-7(2)9(4)10(5)8(6)3;1-3-4-2;;/h2*1-20H,21-22H2;2*1-5H3;1-4H;;/q;;2*-1;-2;2*+6/p+4