2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol

C48H48Cl6F2N6O3Ti3 — CID 159952006

IUPAC2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol
SMILESCC(C)c1cccc(C=Nn2cccc2)c1O.Cl[Ti]Cl.Cl[Ti]Cl.Cl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1-c1cc(F)cc(F)c1.Oc1c(C=Nn2cccc2)cccc1C1CCCCC1
InChIInChI=1S/C17H12F2N2O.C17H20N2O.C14H16N2O.6ClH.3Ti/c18-14-8-13(9-15(19)10-14)16-5-3-4-12(17(16)22)11-20-21-6-1-2-7-21;20-17-15(13-18-19-11-4-5-12-19)9-6-10-16(17)14-7-2-1-3-8-14;1-11(2)13-7-5-6-12(14(13)17)10-15-16-8-3-4-9-16;;;;;;;;;/h1-11,22H;4-6,9-14,20H,1-3,7-8H2;3-11,17H,1-2H3;6*1H;;;/q;;;;;;;;;3*+2/p-6
InChIKeyFJSHTCXAJDVXIF-UHFFFAOYSA-H
MW1151.27 g/mol
LogP15.47
Rot. Bonds9

About 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol

2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol (PubChem CID 159952006) has the molecular formula C48H48Cl6F2N6O3Ti3 and a molecular weight of 1151.27 g/mol. Its IUPAC name is 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol.

Molecular Properties

Compound Name2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol
PubChem CID159952006
Molecular FormulaC48H48Cl6F2N6O3Ti3
Molecular Weight1151.27 g/mol
Exact Mass1148.03
IUPAC Name2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol
SMILESCC(C)c1cccc(C=Nn2cccc2)c1O.Cl[Ti]Cl.Cl[Ti]Cl.Cl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1-c1cc(F)cc(F)c1.Oc1c(C=Nn2cccc2)cccc1C1CCCCC1
InChIInChI=1S/C17H12F2N2O.C17H20N2O.C14H16N2O.6ClH.3Ti/c18-14-8-13(9-15(19)10-14)16-5-3-4-12(17(16)22)11-20-21-6-1-2-7-21;20-17-15(13-18-19-11-4-5-12-19)9-6-10-16(17)14-7-2-1-3-8-14;1-11(2)13-7-5-6-12(14(13)17)10-15-16-8-3-4-9-16;;;;;;;;;/h1-11,22H;4-6,9-14,20H,1-3,7-8H2;3-11,17H,1-2H3;6*1H;;;/q;;;;;;;;;3*+2/p-6
InChIKeyFJSHTCXAJDVXIF-UHFFFAOYSA-H
XLogP15.47
TPSA112.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.27
LogP ≤ 515.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol with MolForge

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Related Compounds

2-[[3,5-Bis(trifluoromethyl)phenyl]iminomethyl]-6-phenylphenol;tetrakis(dichlorotitanium);2-[(3,5-dimethylphenyl)iminomethyl]-6-phenylphenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
CID 157387790
(2,6-Dimethylphenyl)imino-(2,2-dimethylpropylidene)molybdenum;tris(2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum);2,5-dimethylpyrrol-1-ide;bis(4-methyl-2,6-diphenylphenol);bis(pyrrol-1-ide);bis(1,1,1-trifluoro-2-phenylpropan-2-ol);2,4,6-triphenylphenol
CID 159253708
Bis((2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum);bis(2,5-dimethylpyrrol-1-ide);bis([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum);bis(4-methyl-2,6-diphenylphenol);pyrrol-1-ide;tris(1,1,1-trifluoro-2-phenylpropan-2-ol)
CID 160303005
Bis(2,5-dimethylpyrrol-1-ide);tetrakis([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum);bis(4-fluoro-2,6-bis(2,4,6-trimethylphenyl)phenol);4-fluoro-2,6-diphenylphenol;pyrrol-1-ide;bis(1,1,1-trifluoro-2-phenylpropan-2-ol)
CID 162193446
dichlorotitanium;2-(3,5-difluorophenyl)-6-[(E)-pyrrol-1-yliminomethyl]phenol
CID 136170565
dichlorotitanium;2-phenyl-6-[(E)-pyrrol-1-yliminomethyl]phenol
CID 136170569
2-cyclohexyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;dichlorotitanium
CID 136170579
dichlorotitanium;4-fluoro-2-phenyl-6-[(E)-pyrrol-1-yliminomethyl]phenol
CID 136170586
2-Cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;dichlorotitanium
CID 137066162
Dichlorotitanium;2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol
CID 137145948
Dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
CID 137158326
Dichlorotitanium;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
CID 137159176

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol?
The IUPAC name of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol (CID 159952006) is 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol.
What is the SMILES notation for 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol?
The canonical SMILES for 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol is CC(C)c1cccc(C=Nn2cccc2)c1O.Cl[Ti]Cl.Cl[Ti]Cl.Cl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1-c1cc(F)cc(F)c1.Oc1c(C=Nn2cccc2)cccc1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol?
The InChIKey is FJSHTCXAJDVXIF-UHFFFAOYSA-H. The full InChI is InChI=1S/C17H12F2N2O.C17H20N2O.C14H16N2O.6ClH.3Ti/c18-14-8-13(9-15(19)10-14)16-5-3-4-12(17(16)22)11-20-21-6-1-2-7-21;20-17-15(13-18-19-11-4-5-12-19)9-6-10-16(17)14-7-2-1-3-8-14;1-11(2)13-7-5-6-12(14(13)17)10-15-16-8-3-4-9-16;;;;;;;;;/h1-11,22H;4-6,9-14,20H,1-3,7-8H2;3-11,17H,1-2H3;6*1H;;;/q;;;;;;;;;3*+2/p-6.
What are the key properties of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol?
2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol has a molecular weight of 1151.27 g/mol, XLogP of 15.47, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;tris(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol is sourced from PubChem (CID 159952006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).