bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+)

C25H37N4Ti+ — CID 139242543

IUPACbis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+)
SMILESC(=N/C1CCCCC1)\c1ccc[n-]1.C(=N/C1CCCCC1)\c1ccc[n-]1.[CH2-]CC.[Ti+4]
InChIInChI=1S/2C11H15N2.C3H7.Ti/c2*1-2-5-10(6-3-1)13-9-11-7-4-8-12-11;1-3-2;/h2*4,7-10H,1-3,5-6H2;1,3H2,2H3;/q3*-1;+4/b2*13-9+;;
InChIKeyTXTOFVNEXSBIGM-BNLRVGSJSA-N
MW441.47 g/mol
LogP6.02
Rot. Bonds4

About bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+)

bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+) (PubChem CID 139242543) has the molecular formula C25H37N4Ti+ and a molecular weight of 441.47 g/mol. Its IUPAC name is bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+).

Molecular Properties

Compound Namebis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+)
PubChem CID139242543
Molecular FormulaC25H37N4Ti+
Molecular Weight441.47 g/mol
Exact Mass441.25
IUPAC Namebis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+)
SMILESC(=N/C1CCCCC1)\c1ccc[n-]1.C(=N/C1CCCCC1)\c1ccc[n-]1.[CH2-]CC.[Ti+4]
InChIInChI=1S/2C11H15N2.C3H7.Ti/c2*1-2-5-10(6-3-1)13-9-11-7-4-8-12-11;1-3-2;/h2*4,7-10H,1-3,5-6H2;1,3H2,2H3;/q3*-1;+4/b2*13-9+;;
InChIKeyTXTOFVNEXSBIGM-BNLRVGSJSA-N
XLogP6.02
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+)?
The IUPAC name of bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+) (CID 139242543) is bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+).
What is the SMILES notation for bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+)?
The canonical SMILES for bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+) is C(=N/C1CCCCC1)\c1ccc[n-]1.C(=N/C1CCCCC1)\c1ccc[n-]1.[CH2-]CC.[Ti+4].
What is the InChIKey of bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+)?
The InChIKey is TXTOFVNEXSBIGM-BNLRVGSJSA-N. The full InChI is InChI=1S/2C11H15N2.C3H7.Ti/c2*1-2-5-10(6-3-1)13-9-11-7-4-8-12-11;1-3-2;/h2*4,7-10H,1-3,5-6H2;1,3H2,2H3;/q3*-1;+4/b2*13-9+;;.
What are the key properties of bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+)?
bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+) has a molecular weight of 441.47 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);propane;titanium(4+) is sourced from PubChem (CID 139242543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).