bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+)

C44H54F4N2O6Ti — CID 19986497

About bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+)

bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+) (PubChem CID 19986497) has the molecular formula C44H54F4N2O6Ti and a molecular weight of 830.78 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+).

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+)
• PubChem CID: 19986497
• Molecular Formula: C44H54F4N2O6Ti
• Molecular Weight: 830.78 g/mol
• Exact Mass: 830.34
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+)
• SMILES: CCOC(=O)CCCCC(=O)N(CC)Cc1ccc(F)[c-]c1F.CCOC(=O)CCCCC(=O)N(CC)Cc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
• InChI: InChI=1S/2C17H22F2NO3.2C5H5.Ti/c2*1-3-20(12-13-9-10-14(18)11-15(13)19)16(21)7-5-6-8-17(22)23-4-2;2*1-2-4-5-3-1;/h2*9-10H,3-8,12H2,1-2H3;2*1-3H,4H2;/q4*-1;+4
• InChIKey: HVEOHBLAFRRJFB-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.78
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+)?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+) (CID 19986497) is bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+).

What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+)?

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+) is CCOC(=O)CCCCC(=O)N(CC)Cc1ccc(F)[c-]c1F.CCOC(=O)CCCCC(=O)N(CC)Cc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].

What is the InChIKey of bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+)?

The InChIKey is HVEOHBLAFRRJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22F2NO3.2C5H5.Ti/c2*1-3-20(12-13-9-10-14(18)11-15(13)19)16(21)7-5-6-8-17(22)23-4-2;2*1-2-4-5-3-1;/h2*9-10H,3-8,12H2,1-2H3;2*1-3H,4H2;/q4*-1;+4.

What are the key properties of bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+)?

bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+) has a molecular weight of 830.78 g/mol, XLogP of 9.08, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cyclopenta-1,3-diene);bis(ethyl 6-[(2,4-difluorobenzene-3-id-1-yl)methyl-ethylamino]-6-oxohexanoate);titanium(4+) is sourced from PubChem (CID 19986497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).