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

C37H47NO4Ti — CID 10531836

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

(6Z)-2-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (PubChem CID 10531836) has the molecular formula C37H47NO4Ti and a molecular weight of 617.65 g/mol. Its IUPAC name is (6Z)-2-tert-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-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
• PubChem CID: 10531836
• Molecular Formula: C37H47NO4Ti
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.30
• IUPAC Name: (6Z)-2-tert-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=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.CC(C)O.CC(C)O.[Ti]
• InChI: InChI=1S/C31H31NO2.2C3H8O.Ti/c1-30(2,3)27-21-13-16-24(28(27)33)22-32-29(23-14-7-4-8-15-23)31(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26;2*1-3(2)4;/h4-22,29,32,34H,1-3H3;2*3-4H,1-2H3;/b24-22-;;;/t29-;;;/m1.../s1
• InChIKey: MIZHGWUIZYLWTC-LVVUNVNTSA-N
• XLogP: 7.02
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	7.02
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-tert-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-tert-butyl-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (CID 10531836) is (6Z)-2-tert-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-tert-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-tert-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=CC=C/C(=C/N[C@H](c2ccccc2)C(O)(c2ccccc2)c2ccccc2)C1=O.CC(C)O.CC(C)O.[Ti].

What is the InChIKey of (6Z)-2-tert-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 MIZHGWUIZYLWTC-LVVUNVNTSA-N. The full InChI is InChI=1S/C31H31NO2.2C3H8O.Ti/c1-30(2,3)27-21-13-16-24(28(27)33)22-32-29(23-14-7-4-8-15-23)31(34,25-17-9-5-10-18-25)26-19-11-6-12-20-26;2*1-3(2)4;/h4-22,29,32,34H,1-3H3;2*3-4H,1-2H3;/b24-22-;;;/t29-;;;/m1.../s1.

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

(6Z)-2-tert-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 617.65 g/mol, XLogP of 7.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-tert-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 10531836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).