2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol

C82H75Cl10F3N10O5Ti5 — CID 158317464

IUPAC2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-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.Cl[Ti]Cl.Cl[Ti]Cl.Oc1c(C=Nn2cccc2)cc(F)cc1-c1ccccc1.Oc1c(C=Nn2cccc2)cccc1-c1cc(F)cc(F)c1.Oc1c(C=Nn2cccc2)cccc1-c1ccccc1.Oc1c(C=Nn2cccc2)cccc1C1CCCCC1
InChIInChI=1S/C17H12F2N2O.C17H13FN2O.C17H20N2O.C17H14N2O.C14H16N2O.10ClH.5Ti/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;18-15-10-14(12-19-20-8-4-5-9-20)17(21)16(11-15)13-6-2-1-3-7-13;2*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;1-12,21H;4-6,9-14,20H,1-3,7-8H2;1-13,20H;3-11,17H,1-2H3;10*1H;;;;;/q;;;;;;;;;;;;;;;5*+2/p-10
InChIKeyXZWQXEWYHFTZOC-UHFFFAOYSA-D
MW1931.43 g/mol
LogP25.85
Rot. Bonds15

About 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol

2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol (PubChem CID 158317464) has the molecular formula C82H75Cl10F3N10O5Ti5 and a molecular weight of 1931.43 g/mol. Its IUPAC name is 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol.

Molecular Properties

Compound Name2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol
PubChem CID158317464
Molecular FormulaC82H75Cl10F3N10O5Ti5
Molecular Weight1931.43 g/mol
Exact Mass1926.02
IUPAC Name2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-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.Cl[Ti]Cl.Cl[Ti]Cl.Oc1c(C=Nn2cccc2)cc(F)cc1-c1ccccc1.Oc1c(C=Nn2cccc2)cccc1-c1cc(F)cc(F)c1.Oc1c(C=Nn2cccc2)cccc1-c1ccccc1.Oc1c(C=Nn2cccc2)cccc1C1CCCCC1
InChIInChI=1S/C17H12F2N2O.C17H13FN2O.C17H20N2O.C17H14N2O.C14H16N2O.10ClH.5Ti/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;18-15-10-14(12-19-20-8-4-5-9-20)17(21)16(11-15)13-6-2-1-3-7-13;2*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;1-12,21H;4-6,9-14,20H,1-3,7-8H2;1-13,20H;3-11,17H,1-2H3;10*1H;;;;;/q;;;;;;;;;;;;;;;5*+2/p-10
InChIKeyXZWQXEWYHFTZOC-UHFFFAOYSA-D
XLogP25.85
TPSA187.60 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001931.43
LogP ≤ 525.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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

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
Tetrakis(2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminotungsten);4-fluoro-2,6-bis(2,4,6-trimethylphenyl)phenol;4-fluoro-2,6-diphenylphenol;4-methyl-2,6-diphenylphenol;tetrakis(pyrrol-1-ide);2,4,6-triphenylphenol
CID 157427263
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
Tetrakis([2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten);4-fluoro-2,6-bis(2,4,6-trimethylphenyl)phenol;4-fluoro-2,6-diphenylphenol;4-methyl-2,6-diphenylphenol;tetrakis(pyrrol-1-ide);2,4,6-triphenylphenol
CID 160230621
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-diphenylphenol);bis(4-methyl-2,6-diphenylphenol);bis(pyrrol-1-ide)
CID 161098261
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);bis(4-fluoro-2,6-diphenylphenol);bis(pyrrol-1-ide)
CID 161451097
2-tert-butyl-4-methyl-6-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol;4-tert-butyl-2-methyl-6-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol;2,4-ditert-butyl-6-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol;2,4-dimethyl-6-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol;4-methyl-2-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol
CID 172921368
dichlorozirconium;hexakis(dimethylazanide);N,N-dimethylmethanamine;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;zirconium(2+);zirconium(4+)
CID 172930489
carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;methane;zirconium(2+)
CID 172939060
2,4-ditert-butyl-6-[2-[(E)-piperidin-1-yliminomethyl]phenyl]phosphanylphenol;2,4-dimethyl-6-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol;2-methyl-6-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol;4-methyl-2-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol;2-[2-[(E)-pyrrol-1-yliminomethyl]phenyl]phosphanylphenol
CID 172946804
carbanide;dichlorozirconium;bis(2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol);2,4-dimethyl-6-[(E)-pyrrol-1-yliminomethyl]phenol;ethane;zirconium(2+)
CID 172955593
bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)
CID 172961227

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-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;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol (CID 158317464) is 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-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;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-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;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-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.Cl[Ti]Cl.Cl[Ti]Cl.Oc1c(C=Nn2cccc2)cc(F)cc1-c1ccccc1.Oc1c(C=Nn2cccc2)cccc1-c1cc(F)cc(F)c1.Oc1c(C=Nn2cccc2)cccc1-c1ccccc1.Oc1c(C=Nn2cccc2)cccc1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol?
The InChIKey is XZWQXEWYHFTZOC-UHFFFAOYSA-D. The full InChI is InChI=1S/C17H12F2N2O.C17H13FN2O.C17H20N2O.C17H14N2O.C14H16N2O.10ClH.5Ti/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;18-15-10-14(12-19-20-8-4-5-9-20)17(21)16(11-15)13-6-2-1-3-7-13;2*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;1-12,21H;4-6,9-14,20H,1-3,7-8H2;1-13,20H;3-11,17H,1-2H3;10*1H;;;;;/q;;;;;;;;;;;;;;;5*+2/p-10.
What are the key properties of 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol?
2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol has a molecular weight of 1931.43 g/mol, XLogP of 25.85, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(pyrrol-1-yliminomethyl)phenol;pentakis(dichlorotitanium);2-(3,5-difluorophenyl)-6-(pyrrol-1-yliminomethyl)phenol;4-fluoro-2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol;2-propan-2-yl-6-(pyrrol-1-yliminomethyl)phenol is sourced from PubChem (CID 158317464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).