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

C44H42F4N2O4Ti — CID 154421524

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

bis(cyclopenta-1,3-diene);bis(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+) (PubChem CID 154421524) has the molecular formula C44H42F4N2O4Ti and a molecular weight of 786.69 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+).

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+)
• PubChem CID: 154421524
• Molecular Formula: C44H42F4N2O4Ti
• Molecular Weight: 786.69 g/mol
• Exact Mass: 786.26
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+)
• SMILES: O=C(NCCCCc1ccc(F)[c-]c1F)Oc1ccccc1.O=C(NCCCCc1ccc(F)[c-]c1F)Oc1ccccc1.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
• InChI: InChI=1S/2C17H16F2NO2.2C5H5.Ti/c2*18-14-10-9-13(16(19)12-14)6-4-5-11-20-17(21)22-15-7-2-1-3-8-15;2*1-2-4-5-3-1;/h2*1-3,7-10H,4-6,11H2,(H,20,21);2*1-5H;/q4*-1;+4
• InChIKey: UODNGJJJUPLYGH-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.69
LogP ≤ 5	10.56
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(cyclopenta-1,3-diene);bis(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+)?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+) (CID 154421524) is bis(cyclopenta-1,3-diene);bis(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+).

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

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+) is O=C(NCCCCc1ccc(F)[c-]c1F)Oc1ccccc1.O=C(NCCCCc1ccc(F)[c-]c1F)Oc1ccccc1.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.

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

The InChIKey is UODNGJJJUPLYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16F2NO2.2C5H5.Ti/c2*18-14-10-9-13(16(19)12-14)6-4-5-11-20-17(21)22-15-7-2-1-3-8-15;2*1-2-4-5-3-1;/h2*1-3,7-10H,4-6,11H2,(H,20,21);2*1-5H;/q4*-1;+4.

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

bis(cyclopenta-1,3-diene);bis(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+) has a molecular weight of 786.69 g/mol, XLogP of 10.56, 12 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(phenyl N-[4-(2,4-difluorobenzene-3-id-1-yl)butyl]carbamate);titanium(4+) is sourced from PubChem (CID 154421524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).