bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+)

C36H28Cl2F4N2Ti — CID 87776036

IUPACbis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+)
SMILESFc1[c-]c(F)c(NCc2ccccc2Cl)cc1.Fc1[c-]c(F)c(NCc2ccccc2Cl)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C13H9ClF2N.2C5H5.Ti/c2*14-11-4-2-1-3-9(11)8-17-13-6-5-10(15)7-12(13)16;2*1-2-4-5-3-1;/h2*1-6,17H,8H2;2*1-3H,4H2;/q4*-1;+4
InChIKeyJOMCPLOTSVPEPM-UHFFFAOYSA-N
MW683.40 g/mol
LogP10.67
Rot. Bonds6

About bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+)

bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+) (PubChem CID 87776036) has the molecular formula C36H28Cl2F4N2Ti and a molecular weight of 683.40 g/mol. Its IUPAC name is bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+).

Molecular Properties

Compound Namebis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+)
PubChem CID87776036
Molecular FormulaC36H28Cl2F4N2Ti
Molecular Weight683.40 g/mol
Exact Mass682.10
IUPAC Namebis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+)
SMILESFc1[c-]c(F)c(NCc2ccccc2Cl)cc1.Fc1[c-]c(F)c(NCc2ccccc2Cl)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C13H9ClF2N.2C5H5.Ti/c2*14-11-4-2-1-3-9(11)8-17-13-6-5-10(15)7-12(13)16;2*1-2-4-5-3-1;/h2*1-6,17H,8H2;2*1-3H,4H2;/q4*-1;+4
InChIKeyJOMCPLOTSVPEPM-UHFFFAOYSA-N
XLogP10.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.40
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);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(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+)?
The IUPAC name of bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+) (CID 87776036) is bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+).
What is the SMILES notation for bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+)?
The canonical SMILES for bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+) is Fc1[c-]c(F)c(NCc2ccccc2Cl)cc1.Fc1[c-]c(F)c(NCc2ccccc2Cl)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+)?
The InChIKey is JOMCPLOTSVPEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9ClF2N.2C5H5.Ti/c2*14-11-4-2-1-3-9(11)8-17-13-6-5-10(15)7-12(13)16;2*1-2-4-5-3-1;/h2*1-6,17H,8H2;2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+)?
bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+) has a molecular weight of 683.40 g/mol, XLogP of 10.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(2-chlorophenyl)methyl]-2,4-difluorobenzene-3-id-1-amine);bis(cyclopenta-1,3-diene);titanium(4+) is sourced from PubChem (CID 87776036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).