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

C33H39NO4Ti — CID 10578730

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

(6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (PubChem CID 10578730) has the molecular formula C33H39NO4Ti and a molecular weight of 561.55 g/mol. Its IUPAC name is (6Z)-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)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
• PubChem CID: 10578730
• Molecular Formula: C33H39NO4Ti
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.24
• IUPAC Name: (6Z)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
• SMILES: CC(C)O.CC(C)O.O=C1C=CC=C/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[Ti]
• InChI: InChI=1S/C27H23NO2.2C3H8O.Ti/c29-25-19-11-10-14-22(25)20-28-26(21-12-4-1-5-13-21)27(30,23-15-6-2-7-16-23)24-17-8-3-9-18-24;2*1-3(2)4;/h1-20,26,28,30H;2*3-4H,1-2H3;/b22-20-;;;/t26-;;;/m1.../s1
• InChIKey: FVXQUNMBBJABJU-SKNUECJNSA-N
• XLogP: 5.60
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	5.60
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)-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)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (CID 10578730) is (6Z)-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)-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)-6-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is CC(C)O.CC(C)O.O=C1C=CC=C/C1=C/N[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1.[Ti].

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

The InChIKey is FVXQUNMBBJABJU-SKNUECJNSA-N. The full InChI is InChI=1S/C27H23NO2.2C3H8O.Ti/c29-25-19-11-10-14-22(25)20-28-26(21-12-4-1-5-13-21)27(30,23-15-6-2-7-16-23)24-17-8-3-9-18-24;2*1-3(2)4;/h1-20,26,28,30H;2*3-4H,1-2H3;/b22-20-;;;/t26-;;;/m1.../s1.

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

(6Z)-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 561.55 g/mol, XLogP of 5.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-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 10578730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).