(6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium

C41H55NO4Ti — CID 10699633

About (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium

(6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (PubChem CID 10699633) has the molecular formula C41H55NO4Ti and a molecular weight of 673.76 g/mol. Its IUPAC name is (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium.

Molecular Properties

• Compound Name: (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
• PubChem CID: 10699633
• Molecular Formula: C41H55NO4Ti
• Molecular Weight: 673.76 g/mol
• Exact Mass: 673.36
• IUPAC Name: (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
• SMILES: CC(C)(C)C1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(C(C)(C)C)=C1.CC(C)O.CC(C)O.[Ti]
• InChI: InChI=1S/C35H39NO2.2C3H8O.Ti/c1-33(2,3)29-22-26(31(37)30(23-29)34(4,5)6)24-36-32(25-16-10-7-11-17-25)35(38,27-18-12-8-13-19-27)28-20-14-9-15-21-28;2*1-3(2)4;/h7-24,32,36,38H,1-6H3;2*3-4H,1-2H3;/b26-24-;;;/t32-;;;/m1.../s1
• InChIKey: HCSYYYMMXJDNOR-UMWLJSDHSA-N
• XLogP: 8.44
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.76
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?

The IUPAC name of (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (CID 10699633) is (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium.

What is the SMILES notation for (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?

The canonical SMILES for (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is CC(C)(C)C1=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C(=O)C(C(C)(C)C)=C1.CC(C)O.CC(C)O.[Ti].

What is the InChIKey of (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?

The InChIKey is HCSYYYMMXJDNOR-UMWLJSDHSA-N. The full InChI is InChI=1S/C35H39NO2.2C3H8O.Ti/c1-33(2,3)29-22-26(31(37)30(23-29)34(4,5)6)24-36-32(25-16-10-7-11-17-25)35(38,27-18-12-8-13-19-27)28-20-14-9-15-21-28;2*1-3(2)4;/h7-24,32,36,38H,1-6H3;2*3-4H,1-2H3;/b26-24-;;;/t32-;;;/m1.../s1.

What are the key properties of (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?

(6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium has a molecular weight of 673.76 g/mol, XLogP of 8.44, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2,4-ditert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is sourced from PubChem (CID 10699633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).