bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+)

C50H54F4N2O2Ti — CID 172815066

About bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+)

bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+) (PubChem CID 172815066) has the molecular formula C50H54F4N2O2Ti and a molecular weight of 838.85 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+).

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+)
• PubChem CID: 172815066
• Molecular Formula: C50H54F4N2O2Ti
• Molecular Weight: 838.85 g/mol
• Exact Mass: 838.36
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+)
• SMILES: CCCC(C)(C)C(=O)N(c1ccc(C)cc1)c1ccc(F)[c-]c1F.CCCC(C)(C)C(=O)N(c1ccc(C)cc1)c1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
• InChI: InChI=1S/2C20H22F2NO.2C5H5.Ti/c2*1-5-12-20(3,4)19(24)23(16-9-6-14(2)7-10-16)18-11-8-15(21)13-17(18)22;2*1-2-4-5-3-1;/h2*6-11H,5,12H2,1-4H3;2*1-5H;/q4*-1;+4
• InChIKey: QDDUHISZAJAIQU-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.85
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
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)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+)?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+) (CID 172815066) is bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+).

What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+)?

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+) is CCCC(C)(C)C(=O)N(c1ccc(C)cc1)c1ccc(F)[c-]c1F.CCCC(C)(C)C(=O)N(c1ccc(C)cc1)c1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.

What is the InChIKey of bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+)?

The InChIKey is QDDUHISZAJAIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22F2NO.2C5H5.Ti/c2*1-5-12-20(3,4)19(24)23(16-9-6-14(2)7-10-16)18-11-8-15(21)13-17(18)22;2*1-2-4-5-3-1;/h2*6-11H,5,12H2,1-4H3;2*1-5H;/q4*-1;+4.

What are the key properties of bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+)?

bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+) has a molecular weight of 838.85 g/mol, XLogP of 13.94, 10 rotatable bonds, 0 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)-2,2-dimethyl-N-(4-methylphenyl)pentanamide);titanium(4+) is sourced from PubChem (CID 172815066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).