bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+)

C34H38F4N2O2Ti — CID 88517793

About bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+)

bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+) (PubChem CID 88517793) has the molecular formula C34H38F4N2O2Ti and a molecular weight of 630.55 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+).

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+)
• PubChem CID: 88517793
• Molecular Formula: C34H38F4N2O2Ti
• Molecular Weight: 630.55 g/mol
• Exact Mass: 630.23
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+)
• SMILES: CCC(C)C(=O)NCc1ccc(F)[c-]c1F.CCC(C)C(=O)NCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
• InChI: InChI=1S/2C12H14F2NO.2C5H5.Ti/c2*1-3-8(2)12(16)15-7-9-4-5-10(13)6-11(9)14;2*1-2-4-5-3-1;/h2*4-5,8H,3,7H2,1-2H3,(H,15,16);2*1-3H,4H2;/q4*-1;+4
• InChIKey: JQURIDWYCUAXQR-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.55
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+)?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+) (CID 88517793) is bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+).

What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+)?

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+) is CCC(C)C(=O)NCc1ccc(F)[c-]c1F.CCC(C)C(=O)NCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].

What is the InChIKey of bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+)?

The InChIKey is JQURIDWYCUAXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14F2NO.2C5H5.Ti/c2*1-3-8(2)12(16)15-7-9-4-5-10(13)6-11(9)14;2*1-2-4-5-3-1;/h2*4-5,8H,3,7H2,1-2H3,(H,15,16);2*1-3H,4H2;/q4*-1;+4.

What are the key properties of bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+)?

bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+) has a molecular weight of 630.55 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cyclopenta-1,3-diene);bis(N-[(2,4-difluorobenzene-3-id-1-yl)methyl]-2-methylbutanamide);titanium(4+) is sourced from PubChem (CID 88517793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).