(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium

C39H56F6N2O4Ti — CID 10723903

IUPAC(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium
SMILESCC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.OC(O)(C(F)(F)F)C(F)(F)F.[Ti]
InChIInChI=1S/C36H54N2O2.C3H2F6O2.Ti/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;4-2(5,6)1(10,11)3(7,8)9;/h17-22,29-30,37-38H,13-16H2,1-12H3;10-11H;/b23-21-,24-22-;;/t29-,30-;;/m1../s1
InChIKeyOREOZMHNHQCUFX-OMGGKBJGSA-N
MW778.74 g/mol
LogP9.09
Rot. Bonds4

About (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium

(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium (PubChem CID 10723903) has the molecular formula C39H56F6N2O4Ti and a molecular weight of 778.74 g/mol. Its IUPAC name is (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium.

Molecular Properties

Compound Name(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium
PubChem CID10723903
Molecular FormulaC39H56F6N2O4Ti
Molecular Weight778.74 g/mol
Exact Mass778.36
IUPAC Name(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium
SMILESCC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.OC(O)(C(F)(F)F)C(F)(F)F.[Ti]
InChIInChI=1S/C36H54N2O2.C3H2F6O2.Ti/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;4-2(5,6)1(10,11)3(7,8)9;/h17-22,29-30,37-38H,13-16H2,1-12H3;10-11H;/b23-21-,24-22-;;/t29-,30-;;/m1../s1
InChIKeyOREOZMHNHQCUFX-OMGGKBJGSA-N
XLogP9.09
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.74
LogP ≤ 59.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium?
The IUPAC name of (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium (CID 10723903) is (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium.
What is the SMILES notation for (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium?
The canonical SMILES for (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium is CC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.OC(O)(C(F)(F)F)C(F)(F)F.[Ti].
What is the InChIKey of (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium?
The InChIKey is OREOZMHNHQCUFX-OMGGKBJGSA-N. The full InChI is InChI=1S/C36H54N2O2.C3H2F6O2.Ti/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;4-2(5,6)1(10,11)3(7,8)9;/h17-22,29-30,37-38H,13-16H2,1-12H3;10-11H;/b23-21-,24-22-;;/t29-,30-;;/m1../s1.
What are the key properties of (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium?
(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium has a molecular weight of 778.74 g/mol, XLogP of 9.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;1,1,1,3,3,3-hexafluoropropane-2,2-diol;titanium is sourced from PubChem (CID 10723903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).