bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+)

C48H42F4N2O4S2Ti — CID 19986434

About bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+)

bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+) (PubChem CID 19986434) has the molecular formula C48H42F4N2O4S2Ti and a molecular weight of 898.87 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+).

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+)
• PubChem CID: 19986434
• Molecular Formula: C48H42F4N2O4S2Ti
• Molecular Weight: 898.87 g/mol
• Exact Mass: 898.20
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+)
• SMILES: O=S(=O)(NCCCc1ccc(F)[c-]c1F)c1ccc2ccccc2c1.O=S(=O)(NCCCc1ccc(F)[c-]c1F)c1ccc2ccccc2c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
• InChI: InChI=1S/2C19H16F2NO2S.2C5H5.Ti/c2*20-17-9-7-15(19(21)13-17)6-3-11-22-25(23,24)18-10-8-14-4-1-2-5-16(14)12-18;2*1-2-4-5-3-1;/h2*1-2,4-5,7-10,12,22H,3,6,11H2;2*1-3H,4H2;/q4*-1;+4
• InChIKey: IWIOVUIZABKUSP-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.87
LogP ≤ 5	10.27
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(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+)?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+) (CID 19986434) is bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+).

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

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+) is O=S(=O)(NCCCc1ccc(F)[c-]c1F)c1ccc2ccccc2c1.O=S(=O)(NCCCc1ccc(F)[c-]c1F)c1ccc2ccccc2c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].

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

The InChIKey is IWIOVUIZABKUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16F2NO2S.2C5H5.Ti/c2*20-17-9-7-15(19(21)13-17)6-3-11-22-25(23,24)18-10-8-14-4-1-2-5-16(14)12-18;2*1-2-4-5-3-1;/h2*1-2,4-5,7-10,12,22H,3,6,11H2;2*1-3H,4H2;/q4*-1;+4.

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

bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+) has a molecular weight of 898.87 g/mol, XLogP of 10.27, 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(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]naphthalene-2-sulfonamide);titanium(4+) is sourced from PubChem (CID 19986434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).