bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+))

C64H72N14O3Ti2 — CID 74072879

IUPACbis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+))
SMILESC(=N/c1ccccc1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=N/c1ccccc1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=N\c1ccccc1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C1CCOC1.C1CCOC1.C1CCOC1.C[N-]C.C[N-]C.[Ti+4].[Ti+4]
InChIInChI=1S/3C16H12N4.3C4H8O.2C2H6N.2Ti/c3*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;3*1-2-4-5-3-1;2*1-3-2;;/h3*1-12H;3*1-4H2;2*1-2H3;;/q3*-2;;;;2*-1;2*+4/b19-11+,20-12+;2*19-11-,20-12+;;;;;;;
InChIKeyARTWCZFKDKANEW-VVPSWVKFSA-N
MW1181.11 g/mol
LogP12.93
Rot. Bonds12

About bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+))

bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+)) (PubChem CID 74072879) has the molecular formula C64H72N14O3Ti2 and a molecular weight of 1181.11 g/mol. Its IUPAC name is bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+)).

Molecular Properties

Compound Namebis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+))
PubChem CID74072879
Molecular FormulaC64H72N14O3Ti2
Molecular Weight1181.11 g/mol
Exact Mass1180.49
IUPAC Namebis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+))
SMILESC(=N/c1ccccc1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=N/c1ccccc1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=N\c1ccccc1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C1CCOC1.C1CCOC1.C1CCOC1.C[N-]C.C[N-]C.[Ti+4].[Ti+4]
InChIInChI=1S/3C16H12N4.3C4H8O.2C2H6N.2Ti/c3*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;3*1-2-4-5-3-1;2*1-3-2;;/h3*1-12H;3*1-4H2;2*1-2H3;;/q3*-2;;;;2*-1;2*+4/b19-11+,20-12+;2*19-11-,20-12+;;;;;;;
InChIKeyARTWCZFKDKANEW-VVPSWVKFSA-N
XLogP12.93
TPSA214.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.11
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+))?
The IUPAC name of bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+)) (CID 74072879) is bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+)).
What is the SMILES notation for bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+))?
The canonical SMILES for bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+)) is C(=N/c1ccccc1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=N/c1ccccc1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=N\c1ccccc1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C1CCOC1.C1CCOC1.C1CCOC1.C[N-]C.C[N-]C.[Ti+4].[Ti+4].
What is the InChIKey of bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+))?
The InChIKey is ARTWCZFKDKANEW-VVPSWVKFSA-N. The full InChI is InChI=1S/3C16H12N4.3C4H8O.2C2H6N.2Ti/c3*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;3*1-2-4-5-3-1;2*1-3-2;;/h3*1-12H;3*1-4H2;2*1-2H3;;/q3*-2;;;;2*-1;2*+4/b19-11+,20-12+;2*19-11-,20-12+;;;;;;;.
What are the key properties of bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+))?
bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+)) has a molecular weight of 1181.11 g/mol, XLogP of 12.93, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+)) is sourced from PubChem (CID 74072879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).