4,6-bis(3-methylbutoxy)-2-phenyl-4H-pyrimidin-3-ide; cyclopenta-1,3-diene; titanium(4+)

Systemtic Name: 4,6-bis(3-methylbutoxy)-2-phenyl-4H-pyrimidin-3-ide; cyclopenta-1,3-diene; titanium(4+) Openeye Name: cyclopenta-1,3-diene; 4,6-diisopentyloxy-2-phenyl-4H-pyrimidin-3-ide; titanium(4+) CAS Name: 4,6-bis(3-methylbutoxy)-2-phenyl-4H-pyrimidin-3-ide; cyclopenta-1,3-diene; titanium(4+) IUPAC Name: 4,6-bis(3-methylbutoxy)-2-phenyl-4H-pyrimidin-3-ide; cyclopenta-1,3-diene; titanium(4+) Traditional Name: cyclopenta-1,3-diene; 4,6-diisoamoxy-2-phenyl-4H-pyrimidin-3-ide; titanium(4+) Formula: C50H68N4O4Ti MolecularWeight: 836.96632

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC1C=C(N=C([N-]1)C2=CC=CC=C2)OCCC(C)C.CC(C)CCOC1C=C(N=C([N-]1)C2=CC=CC=C2)OCCC(C)C.C1C=CC=[C-]1.C1C=CC=[C-]1.[Ti+4]

Isomeric SMILES

CC(C)CCOC1C=C(N=C([N-]1)C2=CC=CC=C2)OCCC(C)C.CC(C)CCOC1C=C(N=C([N-]1)C2=CC=CC=C2)OCCC(C)C.C1C=CC=[C-]1.C1C=CC=[C-]1.[Ti+4]

InChI

InChI=1S/2C20H29N2O2.2C5H5.Ti/c2*1-15(2)10-12-23-18-14-19(24-13-11-16(3)4)22-20(21-18)17-8-6-5-7-9-17;2*1-2-4-5-3-1;/h2*5-9,14-16,18H,10-13H2,1-4H3;2*1-3H,4H2;/q4*-1;+4