bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium

C22H30Cl2N4Ti-2 — CID 11397222

IUPACbis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium
SMILESC(=N/C1CCCCC1)\c1ccc[n-]1.C(=N/C1CCCCC1)\c1ccc[n-]1.Cl[Ti]Cl
InChIInChI=1S/2C11H15N2.2ClH.Ti/c2*1-2-5-10(6-3-1)13-9-11-7-4-8-12-11;;;/h2*4,7-10H,1-3,5-6H2;2*1H;/q2*-1;;;+2/p-2/b2*13-9+;;;
InChIKeyNBYXKXQKSHCYSK-UBTFDZPSSA-L
MW469.28 g/mol
LogP6.17
Rot. Bonds4

About bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium

bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium (PubChem CID 11397222) has the molecular formula C22H30Cl2N4Ti-2 and a molecular weight of 469.28 g/mol. Its IUPAC name is bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium.

Molecular Properties

Compound Namebis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium
PubChem CID11397222
Molecular FormulaC22H30Cl2N4Ti-2
Molecular Weight469.28 g/mol
Exact Mass468.13
IUPAC Namebis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium
SMILESC(=N/C1CCCCC1)\c1ccc[n-]1.C(=N/C1CCCCC1)\c1ccc[n-]1.Cl[Ti]Cl
InChIInChI=1S/2C11H15N2.2ClH.Ti/c2*1-2-5-10(6-3-1)13-9-11-7-4-8-12-11;;;/h2*4,7-10H,1-3,5-6H2;2*1H;/q2*-1;;;+2/p-2/b2*13-9+;;;
InChIKeyNBYXKXQKSHCYSK-UBTFDZPSSA-L
XLogP6.17
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.28
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium?
The IUPAC name of bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium (CID 11397222) is bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium.
What is the SMILES notation for bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium?
The canonical SMILES for bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium is C(=N/C1CCCCC1)\c1ccc[n-]1.C(=N/C1CCCCC1)\c1ccc[n-]1.Cl[Ti]Cl.
What is the InChIKey of bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium?
The InChIKey is NBYXKXQKSHCYSK-UBTFDZPSSA-L. The full InChI is InChI=1S/2C11H15N2.2ClH.Ti/c2*1-2-5-10(6-3-1)13-9-11-7-4-8-12-11;;;/h2*4,7-10H,1-3,5-6H2;2*1H;/q2*-1;;;+2/p-2/b2*13-9+;;;.
What are the key properties of bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium?
bis(N-cyclohexyl-1-pyrrol-1-id-2-ylmethanimine);dichlorotitanium has a molecular weight of 469.28 g/mol, XLogP of 6.17, 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);dichlorotitanium is sourced from PubChem (CID 11397222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).