2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium

C17H20Cl2N2OTi — CID 137066162

IUPAC2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium
SMILESCl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1C1CCCCC1
InChIInChI=1S/C17H20N2O.2ClH.Ti/c20-17-15(13-18-19-11-4-5-12-19)9-6-10-16(17)14-7-2-1-3-8-14;;;/h4-6,9-14,20H,1-3,7-8H2;2*1H;/q;;;+2/p-2
InChIKeyUZKKBYCCDUKEMV-UHFFFAOYSA-L
MW387.13 g/mol
LogP5.50
Rot. Bonds3

About 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium

2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium (PubChem CID 137066162) has the molecular formula C17H20Cl2N2OTi and a molecular weight of 387.13 g/mol. Its IUPAC name is 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium.

Molecular Properties

Compound Name2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium
PubChem CID137066162
Molecular FormulaC17H20Cl2N2OTi
Molecular Weight387.13 g/mol
Exact Mass386.04
IUPAC Name2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium
SMILESCl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1C1CCCCC1
InChIInChI=1S/C17H20N2O.2ClH.Ti/c20-17-15(13-18-19-11-4-5-12-19)9-6-10-16(17)14-7-2-1-3-8-14;;;/h4-6,9-14,20H,1-3,7-8H2;2*1H;/q;;;+2/p-2
InChIKeyUZKKBYCCDUKEMV-UHFFFAOYSA-L
XLogP5.50
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.13
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-{[(6-Oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}pyridin-1-ium iodide
CID 135519980
2,6-Di-tert-butyl-4-(2-(3-pyridinyl)ethenyl)phenol
CID 6439912
2,6-Diisopropyl-4-(2-pyridin-3-yl-vinyl)-phenol
CID 14416585
2,6-diethyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 14771898
3-(3,5-Dimethyl-4-hydroxybenzylidene)anabaseine
CID 135869163
2,6-Ditert-butyl-4-(2-pyridin-3-ylethyl)phenol
CID 14416566
2-tert-butyl-6-methyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 14416583
2,6-bis(2-methylbutan-2-yl)-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 14416584
2,6-ditert-butyl-4-[(Z)-2-pyridin-3-ylethenyl]phenol
CID 44344691
(6E)-6-[(1-pyridin-1-iumylamino)methylidene]-1-cyclohexa-2,4-dienone;iodide
CID 135519981
2,6-Bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide
CID 134953192
2-(Pyridin-1-ium-1-yliminomethyl)phenol
CID 2303118

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium?
The IUPAC name of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium (CID 137066162) is 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium.
What is the SMILES notation for 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium?
The canonical SMILES for 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium is Cl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium?
The InChIKey is UZKKBYCCDUKEMV-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H20N2O.2ClH.Ti/c20-17-15(13-18-19-11-4-5-12-19)9-6-10-16(17)14-7-2-1-3-8-14;;;/h4-6,9-14,20H,1-3,7-8H2;2*1H;/q;;;+2/p-2.
What are the key properties of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium?
2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium has a molecular weight of 387.13 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium is sourced from PubChem (CID 137066162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).