bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium

C60H62N6O12Ti2-4 — CID 135987887

IUPACbis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium
SMILES[O-]c1c(O)cccc1/C=N/C1CCC(/N=C/c2cccc(O)c2O)CC1.[O-]c1c(O)cccc1/C=N/C1CCC(/N=C/c2cccc(O)c2O)CC1.[O-]c1c(O)cccc1/C=N/C1CCC(/N=C/c2cccc(O)c2[O-])CC1.[Ti].[Ti]
InChIInChI=1S/3C20H22N2O4.2Ti/c3*23-17-5-1-3-13(19(17)25)11-21-15-7-9-16(10-8-15)22-12-14-4-2-6-18(24)20(14)26;;/h3*1-6,11-12,15-16,23-26H,7-10H2;;/p-4/b3*21-11+,22-12+;;
InChIKeyVBPQBTLONPFHEV-BMSUXUINSA-J
MW1154.92 g/mol
LogP7.54
Rot. Bonds12

About bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium

bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium (PubChem CID 135987887) has the molecular formula C60H62N6O12Ti2-4 and a molecular weight of 1154.92 g/mol. Its IUPAC name is bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium.

Molecular Properties

Compound Namebis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium
PubChem CID135987887
Molecular FormulaC60H62N6O12Ti2-4
Molecular Weight1154.92 g/mol
Exact Mass1154.34
IUPAC Namebis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium
SMILES[O-]c1c(O)cccc1/C=N/C1CCC(/N=C/c2cccc(O)c2O)CC1.[O-]c1c(O)cccc1/C=N/C1CCC(/N=C/c2cccc(O)c2O)CC1.[O-]c1c(O)cccc1/C=N/C1CCC(/N=C/c2cccc(O)c2[O-])CC1.[Ti].[Ti]
InChIInChI=1S/3C20H22N2O4.2Ti/c3*23-17-5-1-3-13(19(17)25)11-21-15-7-9-16(10-8-15)22-12-14-4-2-6-18(24)20(14)26;;/h3*1-6,11-12,15-16,23-26H,7-10H2;;/p-4/b3*21-11+,22-12+;;
InChIKeyVBPQBTLONPFHEV-BMSUXUINSA-J
XLogP7.54
TPSA328.24 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001154.92
LogP ≤ 57.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium?
The IUPAC name of bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium (CID 135987887) is bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium.
What is the SMILES notation for bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium?
The canonical SMILES for bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium is [O-]c1c(O)cccc1/C=N/C1CCC(/N=C/c2cccc(O)c2O)CC1.[O-]c1c(O)cccc1/C=N/C1CCC(/N=C/c2cccc(O)c2O)CC1.[O-]c1c(O)cccc1/C=N/C1CCC(/N=C/c2cccc(O)c2[O-])CC1.[Ti].[Ti].
What is the InChIKey of bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium?
The InChIKey is VBPQBTLONPFHEV-BMSUXUINSA-J. The full InChI is InChI=1S/3C20H22N2O4.2Ti/c3*23-17-5-1-3-13(19(17)25)11-21-15-7-9-16(10-8-15)22-12-14-4-2-6-18(24)20(14)26;;/h3*1-6,11-12,15-16,23-26H,7-10H2;;/p-4/b3*21-11+,22-12+;;.
What are the key properties of bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium?
bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium has a molecular weight of 1154.92 g/mol, XLogP of 7.54, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[4-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-hydroxyphenolate);2-hydroxy-6-[[4-[(3-hydroxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;titanium is sourced from PubChem (CID 135987887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).