benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+)

C30H32N4Ti — CID 10939987

IUPACbenzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+)
SMILESC/N=c1\cccccc1[N-]C.C/N=c1\cccccc1[N-]C.[Ti+4].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C9H11N2.2C6H5.Ti/c2*1-10-8-6-4-3-5-7-9(8)11-2;2*1-2-4-6-5-3-1;/h2*3-7H,1-2H3;2*1-5H;/q4*-1;+4
InChIKeyBTDLMDFNTBONAA-UHFFFAOYSA-N
MW496.48 g/mol
LogP6.68
Rot. Bonds2

About benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+)

benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+) (PubChem CID 10939987) has the molecular formula C30H32N4Ti and a molecular weight of 496.48 g/mol. Its IUPAC name is benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+).

Molecular Properties

Compound Namebenzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+)
PubChem CID10939987
Molecular FormulaC30H32N4Ti
Molecular Weight496.48 g/mol
Exact Mass496.21
IUPAC Namebenzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+)
SMILESC/N=c1\cccccc1[N-]C.C/N=c1\cccccc1[N-]C.[Ti+4].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C9H11N2.2C6H5.Ti/c2*1-10-8-6-4-3-5-7-9(8)11-2;2*1-2-4-6-5-3-1;/h2*3-7H,1-2H3;2*1-5H;/q4*-1;+4
InChIKeyBTDLMDFNTBONAA-UHFFFAOYSA-N
XLogP6.68
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+)?
The IUPAC name of benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+) (CID 10939987) is benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+).
What is the SMILES notation for benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+)?
The canonical SMILES for benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+) is C/N=c1\cccccc1[N-]C.C/N=c1\cccccc1[N-]C.[Ti+4].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+)?
The InChIKey is BTDLMDFNTBONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N2.2C6H5.Ti/c2*1-10-8-6-4-3-5-7-9(8)11-2;2*1-2-4-6-5-3-1;/h2*3-7H,1-2H3;2*1-5H;/q4*-1;+4.
What are the key properties of benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+)?
benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+) has a molecular weight of 496.48 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(methyl-(7-methyliminocyclohepta-1,3,5-trien-1-yl)azanide);titanium(4+) is sourced from PubChem (CID 10939987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).