bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+)

C32H34F4N2O2S2Ti — CID 139795698

About bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+)

bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+) (PubChem CID 139795698) has the molecular formula C32H34F4N2O2S2Ti and a molecular weight of 666.63 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+).

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+)
• PubChem CID: 139795698
• Molecular Formula: C32H34F4N2O2S2Ti
• Molecular Weight: 666.63 g/mol
• Exact Mass: 666.15
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+)
• SMILES: CCCCNC(=S)Oc1ccc(F)[c-]c1F.CCCCNC(=S)Oc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
• InChI: InChI=1S/2C11H12F2NOS.2C5H5.Ti/c2*1-2-3-6-14-11(16)15-10-5-4-8(12)7-9(10)13;2*1-2-4-5-3-1;/h2*4-5H,2-3,6H2,1H3,(H,14,16);2*1-5H;/q4*-1;+4
• InChIKey: HEKOIOUOSVGUNF-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 42.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+) (CID 139795698) is bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+).

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

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+) is CCCCNC(=S)Oc1ccc(F)[c-]c1F.CCCCNC(=S)Oc1ccc(F)[c-]c1F.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.

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

The InChIKey is HEKOIOUOSVGUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12F2NOS.2C5H5.Ti/c2*1-2-3-6-14-11(16)15-10-5-4-8(12)7-9(10)13;2*1-2-4-5-3-1;/h2*4-5H,2-3,6H2,1H3,(H,14,16);2*1-5H;/q4*-1;+4.

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

bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+) has a molecular weight of 666.63 g/mol, XLogP of 8.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cyclopenta-1,3-diene);bis(O-(2,4-difluorobenzene-3-id-1-yl) N-butylcarbamothioate);titanium(4+) is sourced from PubChem (CID 139795698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).