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

C38H42F4N2O2Ti — CID 19986475

IUPACbis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+)
SMILESC=CCCC(=O)NCCCc1ccc(F)[c-]c1F.C=CCCC(=O)NCCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C14H16F2NO.2C5H5.Ti/c2*1-2-3-6-14(18)17-9-4-5-11-7-8-12(15)10-13(11)16;2*1-2-4-5-3-1;/h2*2,7-8H,1,3-6,9H2,(H,17,18);2*1-3H,4H2;/q4*-1;+4
InChIKeyKUSWOYRPGUZGLP-UHFFFAOYSA-N
MW682.62 g/mol
LogP8.17
Rot. Bonds14

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

bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+) (PubChem CID 19986475) has the molecular formula C38H42F4N2O2Ti and a molecular weight of 682.62 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+)
PubChem CID19986475
Molecular FormulaC38H42F4N2O2Ti
Molecular Weight682.62 g/mol
Exact Mass682.27
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+)
SMILESC=CCCC(=O)NCCCc1ccc(F)[c-]c1F.C=CCCC(=O)NCCCc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C14H16F2NO.2C5H5.Ti/c2*1-2-3-6-14(18)17-9-4-5-11-7-8-12(15)10-13(11)16;2*1-2-4-5-3-1;/h2*2,7-8H,1,3-6,9H2,(H,17,18);2*1-3H,4H2;/q4*-1;+4
InChIKeyKUSWOYRPGUZGLP-UHFFFAOYSA-N
XLogP8.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.62
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pent-4-enamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+) (CID 19986475) is bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+) is C=CCCC(=O)NCCCc1ccc(F)[c-]c1F.C=CCCC(=O)NCCCc1ccc(F)[c-]c1F.[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]pent-4-enamide);titanium(4+)?
The InChIKey is KUSWOYRPGUZGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16F2NO.2C5H5.Ti/c2*1-2-3-6-14(18)17-9-4-5-11-7-8-12(15)10-13(11)16;2*1-2-4-5-3-1;/h2*2,7-8H,1,3-6,9H2,(H,17,18);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]pent-4-enamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[3-(2,4-difluorobenzene-3-id-1-yl)propyl]pent-4-enamide);titanium(4+) has a molecular weight of 682.62 g/mol, XLogP of 8.17, 14 rotatable bonds, 2 hydrogen bond donors, and 2 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]pent-4-enamide);titanium(4+) is sourced from PubChem (CID 19986475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).