oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+)

C36H44N8OTi — CID 139074360

IUPACoxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+)
SMILESC(=N/[C@H]1CCCC[C@@H]1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=NC1CCCCC1N=Cc1ccc[n-]1)c1ccc[n-]1.C1CCOC1.[Ti+4]
InChIInChI=1S/2C16H18N4.C4H8O.Ti/c2*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;1-2-4-5-3-1;/h2*3-6,9-12,15-16H,1-2,7-8H2;1-4H2;/q2*-2;;+4/b19-11+,20-12+;;;/t15-,16-;;;/m0.../s1
InChIKeyNYTOAOCDDHFDHR-UEAYJKROSA-N
MW652.67 g/mol
LogP5.69
Rot. Bonds8

About oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+)

oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+) (PubChem CID 139074360) has the molecular formula C36H44N8OTi and a molecular weight of 652.67 g/mol. Its IUPAC name is oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+).

Molecular Properties

Compound Nameoxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+)
PubChem CID139074360
Molecular FormulaC36H44N8OTi
Molecular Weight652.67 g/mol
Exact Mass652.31
IUPAC Nameoxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+)
SMILESC(=N/[C@H]1CCCC[C@@H]1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=NC1CCCCC1N=Cc1ccc[n-]1)c1ccc[n-]1.C1CCOC1.[Ti+4]
InChIInChI=1S/2C16H18N4.C4H8O.Ti/c2*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;1-2-4-5-3-1;/h2*3-6,9-12,15-16H,1-2,7-8H2;1-4H2;/q2*-2;;+4/b19-11+,20-12+;;;/t15-,16-;;;/m0.../s1
InChIKeyNYTOAOCDDHFDHR-UEAYJKROSA-N
XLogP5.69
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+) with MolForge

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Related Compounds

CID 139048599
CID 139048599
[N,N'-Bis(pyrrol-2-ylmethylene)cyclohexane-1,2-diaminato-kappa^4^N]nickel(II)
CID 139071886
CID 168334707
CID 168334707
chlorocobalt(2+);1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine;1-(1H-pyrrol-2-yl)-N-[(1S,2S)-2-(1H-pyrrol-2-ylmethylideneamino)cyclohexyl]methanimine;trichlorocobalt;hydroiodide
CID 160111706
bis(dimethylazanide);oxolane;tris(1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)phenyl]methanimine);bis(titanium(4+))
CID 74072879
CID 139048597
CID 139048597

Frequently Asked Questions

What is the IUPAC name of oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+)?
The IUPAC name of oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+) (CID 139074360) is oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+).
What is the SMILES notation for oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+)?
The canonical SMILES for oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+) is C(=N/[C@H]1CCCC[C@@H]1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=NC1CCCCC1N=Cc1ccc[n-]1)c1ccc[n-]1.C1CCOC1.[Ti+4].
What is the InChIKey of oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+)?
The InChIKey is NYTOAOCDDHFDHR-UEAYJKROSA-N. The full InChI is InChI=1S/2C16H18N4.C4H8O.Ti/c2*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;1-2-4-5-3-1;/h2*3-6,9-12,15-16H,1-2,7-8H2;1-4H2;/q2*-2;;+4/b19-11+,20-12+;;;/t15-,16-;;;/m0.../s1.
What are the key properties of oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+)?
oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+) has a molecular weight of 652.67 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine);titanium(4+) is sourced from PubChem (CID 139074360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).