bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium

C70H70F12N4O6Ti2-2 — CID 134991576

IUPACbis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium
SMILESOc1c(CN[C@H]2CCCC[C@@H]2NCc2cccc(-c3ccccc3C(F)(F)F)c2O)cccc1-c1ccccc1C(F)(F)F.Oc1c(CN[C@H]2CCCC[C@@H]2NCc2cccc(-c3ccccc3C(F)(F)F)c2O)cccc1-c1ccccc1C(F)(F)F.[CH2-]O.[CH2-]O.[Ti].[Ti]
InChIInChI=1S/2C34H32F6N2O2.2CH3O.2Ti/c2*35-33(36,37)27-15-3-1-11-23(27)25-13-7-9-21(31(25)43)19-41-29-17-5-6-18-30(29)42-20-22-10-8-14-26(32(22)44)24-12-2-4-16-28(24)34(38,39)40;2*1-2;;/h2*1-4,7-16,29-30,41-44H,5-6,17-20H2;2*2H,1H2;;/q;;2*-1;;/t2*29-,30-;;;;/m00..../s1
InChIKeyUQFSILOBEPROCY-CXMFOCHNSA-N
MW1387.06 g/mol
LogP17.62
Rot. Bonds16

About bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium

bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium (PubChem CID 134991576) has the molecular formula C70H70F12N4O6Ti2-2 and a molecular weight of 1387.06 g/mol. Its IUPAC name is bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium.

Molecular Properties

Compound Namebis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium
PubChem CID134991576
Molecular FormulaC70H70F12N4O6Ti2-2
Molecular Weight1387.06 g/mol
Exact Mass1386.41
IUPAC Namebis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium
SMILESOc1c(CN[C@H]2CCCC[C@@H]2NCc2cccc(-c3ccccc3C(F)(F)F)c2O)cccc1-c1ccccc1C(F)(F)F.Oc1c(CN[C@H]2CCCC[C@@H]2NCc2cccc(-c3ccccc3C(F)(F)F)c2O)cccc1-c1ccccc1C(F)(F)F.[CH2-]O.[CH2-]O.[Ti].[Ti]
InChIInChI=1S/2C34H32F6N2O2.2CH3O.2Ti/c2*35-33(36,37)27-15-3-1-11-23(27)25-13-7-9-21(31(25)43)19-41-29-17-5-6-18-30(29)42-20-22-10-8-14-26(32(22)44)24-12-2-4-16-28(24)34(38,39)40;2*1-2;;/h2*1-4,7-16,29-30,41-44H,5-6,17-20H2;2*2H,1H2;;/q;;2*-1;;/t2*29-,30-;;;;/m00..../s1
InChIKeyUQFSILOBEPROCY-CXMFOCHNSA-N
XLogP17.62
TPSA169.50 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.06
LogP ≤ 517.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium?
The IUPAC name of bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium (CID 134991576) is bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium.
What is the SMILES notation for bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium?
The canonical SMILES for bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium is Oc1c(CN[C@H]2CCCC[C@@H]2NCc2cccc(-c3ccccc3C(F)(F)F)c2O)cccc1-c1ccccc1C(F)(F)F.Oc1c(CN[C@H]2CCCC[C@@H]2NCc2cccc(-c3ccccc3C(F)(F)F)c2O)cccc1-c1ccccc1C(F)(F)F.[CH2-]O.[CH2-]O.[Ti].[Ti].
What is the InChIKey of bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium?
The InChIKey is UQFSILOBEPROCY-CXMFOCHNSA-N. The full InChI is InChI=1S/2C34H32F6N2O2.2CH3O.2Ti/c2*35-33(36,37)27-15-3-1-11-23(27)25-13-7-9-21(31(25)43)19-41-29-17-5-6-18-30(29)42-20-22-10-8-14-26(32(22)44)24-12-2-4-16-28(24)34(38,39)40;2*1-2;;/h2*1-4,7-16,29-30,41-44H,5-6,17-20H2;2*2H,1H2;;/q;;2*-1;;/t2*29-,30-;;;;/m00..../s1.
What are the key properties of bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium?
bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium has a molecular weight of 1387.06 g/mol, XLogP of 17.62, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[[(1S,2S)-2-[[2-hydroxy-3-[2-(trifluoromethyl)phenyl]phenyl]methylamino]cyclohexyl]amino]methyl]-6-[2-(trifluoromethyl)phenyl]phenol);methanol;titanium is sourced from PubChem (CID 134991576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).