bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+)

C42H54F4N2O4Ti — CID 19086605

About bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+)

bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+) (PubChem CID 19086605) has the molecular formula C42H54F4N2O4Ti and a molecular weight of 774.76 g/mol. Its IUPAC name is bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+).

Molecular Properties

• Compound Name: bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+)
• PubChem CID: 19086605
• Molecular Formula: C42H54F4N2O4Ti
• Molecular Weight: 774.76 g/mol
• Exact Mass: 774.35
• IUPAC Name: bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+)
• SMILES: CC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.CCCCNC(=O)Oc1ccc(F)[c-]c1F.CCCCNC(=O)Oc1ccc(F)[c-]c1F.[Ti+4]
• InChI: InChI=1S/2C11H12F2NO2.2C10H15.Ti/c2*1-2-3-6-14-11(15)16-10-5-4-8(12)7-9(10)13;2*1-7-6-10(4,5)9(3)8(7)2;/h2*4-5H,2-3,6H2,1H3,(H,14,15);2*1-5H3;/q4*-1;+4
• InChIKey: MBCQIZNWZGMGLE-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.76
LogP ≤ 5	11.53
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'}

Frequently Asked Questions

What is the IUPAC name of bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+)?

The IUPAC name of bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+) (CID 19086605) is bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+).

What is the SMILES notation for bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+)?

The canonical SMILES for bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+) is CC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.CCCCNC(=O)Oc1ccc(F)[c-]c1F.CCCCNC(=O)Oc1ccc(F)[c-]c1F.[Ti+4].

What is the InChIKey of bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+)?

The InChIKey is MBCQIZNWZGMGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12F2NO2.2C10H15.Ti/c2*1-2-3-6-14-11(15)16-10-5-4-8(12)7-9(10)13;2*1-7-6-10(4,5)9(3)8(7)2;/h2*4-5H,2-3,6H2,1H3,(H,14,15);2*1-5H3;/q4*-1;+4.

What are the key properties of bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+)?

bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+) has a molecular weight of 774.76 g/mol, XLogP of 11.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2,4-difluorobenzene-3-id-1-yl) N-butylcarbamate);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(4+) is sourced from PubChem (CID 19086605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).