bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+)

C30H40N8Ti — CID 139080998

IUPACbis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+)
SMILESC(=N/Cc1ccccc1)\c1ncc[n-]1.C(=N/Cc1ccccc1)\c1ncc[n-]1.CC[N-]CC.CC[N-]CC.[Ti+4]
InChIInChI=1S/2C11H10N3.2C4H10N.Ti/c2*1-2-4-10(5-3-1)8-12-9-11-13-6-7-14-11;2*1-3-5-4-2;/h2*1-7,9H,8H2;2*3-4H2,1-2H3;/q4*-1;+4/b2*12-9+;;;
InChIKeyOHSODGVQXDMGDT-OGMHIBOISA-N
MW560.57 g/mol
LogP6.11
Rot. Bonds10

About bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+)

bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+) (PubChem CID 139080998) has the molecular formula C30H40N8Ti and a molecular weight of 560.57 g/mol. Its IUPAC name is bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+).

Molecular Properties

Compound Namebis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+)
PubChem CID139080998
Molecular FormulaC30H40N8Ti
Molecular Weight560.57 g/mol
Exact Mass560.29
IUPAC Namebis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+)
SMILESC(=N/Cc1ccccc1)\c1ncc[n-]1.C(=N/Cc1ccccc1)\c1ncc[n-]1.CC[N-]CC.CC[N-]CC.[Ti+4]
InChIInChI=1S/2C11H10N3.2C4H10N.Ti/c2*1-2-4-10(5-3-1)8-12-9-11-13-6-7-14-11;2*1-3-5-4-2;/h2*1-7,9H,8H2;2*3-4H2,1-2H3;/q4*-1;+4/b2*12-9+;;;
InChIKeyOHSODGVQXDMGDT-OGMHIBOISA-N
XLogP6.11
TPSA106.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+)?
The IUPAC name of bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+) (CID 139080998) is bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+).
What is the SMILES notation for bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+)?
The canonical SMILES for bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+) is C(=N/Cc1ccccc1)\c1ncc[n-]1.C(=N/Cc1ccccc1)\c1ncc[n-]1.CC[N-]CC.CC[N-]CC.[Ti+4].
What is the InChIKey of bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+)?
The InChIKey is OHSODGVQXDMGDT-OGMHIBOISA-N. The full InChI is InChI=1S/2C11H10N3.2C4H10N.Ti/c2*1-2-4-10(5-3-1)8-12-9-11-13-6-7-14-11;2*1-3-5-4-2;/h2*1-7,9H,8H2;2*3-4H2,1-2H3;/q4*-1;+4/b2*12-9+;;;.
What are the key properties of bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+)?
bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+) has a molecular weight of 560.57 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-1-imidazol-3-id-2-ylmethanimine);bis(diethylazanide);titanium(4+) is sourced from PubChem (CID 139080998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).