(6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium

C34H49NO4Ti — CID 10099733

About (6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium

(6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (PubChem CID 10099733) has the molecular formula C34H49NO4Ti and a molecular weight of 583.64 g/mol. Its IUPAC name is (6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium.

Molecular Properties

• Compound Name: (6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
• PubChem CID: 10099733
• Molecular Formula: C34H49NO4Ti
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.31
• IUPAC Name: (6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium
• SMILES: CC(C)O.CC(C)O.CC(C)[C@H](N/C=C1/C=CC=C(C(C)(C)C)C1=O)C(O)(c1ccccc1)c1ccccc1.[Ti]
• InChI: InChI=1S/C28H33NO2.2C3H8O.Ti/c1-20(2)26(29-19-21-13-12-18-24(25(21)30)27(3,4)5)28(31,22-14-8-6-9-15-22)23-16-10-7-11-17-23;2*1-3(2)4;/h6-20,26,29,31H,1-5H3;2*3-4H,1-2H3;/b21-19-;;;/t26-;;;/m0.../s1
• InChIKey: VYOLSKVBARCOHM-WJCZKFPHSA-N
• XLogP: 6.30
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	6.30
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-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?

The IUPAC name of (6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium (CID 10099733) is (6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium.

What is the SMILES notation for (6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?

The canonical SMILES for (6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is CC(C)O.CC(C)O.CC(C)[C@H](N/C=C1/C=CC=C(C(C)(C)C)C1=O)C(O)(c1ccccc1)c1ccccc1.[Ti].

What is the InChIKey of (6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?

The InChIKey is VYOLSKVBARCOHM-WJCZKFPHSA-N. The full InChI is InChI=1S/C28H33NO2.2C3H8O.Ti/c1-20(2)26(29-19-21-13-12-18-24(25(21)30)27(3,4)5)28(31,22-14-8-6-9-15-22)23-16-10-7-11-17-23;2*1-3(2)4;/h6-20,26,29,31H,1-5H3;2*3-4H,1-2H3;/b21-19-;;;/t26-;;;/m0.../s1.

What are the key properties of (6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium?

(6Z)-2-tert-butyl-6-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium has a molecular weight of 583.64 g/mol, XLogP of 6.30, 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-[[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]methylidene]cyclohexa-2,4-dien-1-one;bis(propan-2-ol);titanium is sourced from PubChem (CID 10099733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).