benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride

C43H32Cl2Ti-2 — CID 87146875

IUPACbenzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C(c1ccccc1)c1ccccc1.c1ccc(-c2ccc3[cH-]c4ccc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C25H17.C13H10.C5H5.2ClH.Ti/c1-3-7-18(8-4-1)20-11-13-22-15-23-14-12-21(17-25(23)24(22)16-20)19-9-5-2-6-10-19;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h1-17H;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyROQWJIOTKRXVET-UHFFFAOYSA-L
MW667.50 g/mol
LogP5.16
Rot. Bonds4

About benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride

benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride (PubChem CID 87146875) has the molecular formula C43H32Cl2Ti-2 and a molecular weight of 667.50 g/mol. Its IUPAC name is benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride
PubChem CID87146875
Molecular FormulaC43H32Cl2Ti-2
Molecular Weight667.50 g/mol
Exact Mass666.14
IUPAC Namebenzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C(c1ccccc1)c1ccccc1.c1ccc(-c2ccc3[cH-]c4ccc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C25H17.C13H10.C5H5.2ClH.Ti/c1-3-7-18(8-4-1)20-11-13-22-15-23-14-12-21(17-25(23)24(22)16-20)19-9-5-2-6-10-19;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h1-17H;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyROQWJIOTKRXVET-UHFFFAOYSA-L
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride with MolForge

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

Launch Full Analysis

Related Compounds

benzhydrylidenehafnium(2+);cyclopenta-1,3-diene;3,6-dimethyl-9H-fluoren-9-ide
CID 140841126
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);2,7-diphenyl-9H-fluoren-9-ide
CID 173272622
bis(4-methylphenyl)methylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride
CID 87146902
cyclopenta-1,3-diene;9H-fluoren-9-ide;titanium(4+);dichloride
CID 87101437
1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)
CID 158996763
bis(1,1'-biphenyl);cyclopenta-1,3-diene;iron
CID 173207547
bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride
CID 87146851
cyclopenta-1,3-diene;9H-fluoren-9-ide;methylidenezirconium(2+);dichloride
CID 87327978
cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride
CID 87902194
cyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenehafnium(2+);dichloride
CID 87337244
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 87775198
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide
CID 173203326

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride (CID 87146875) is benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C(c1ccccc1)c1ccccc1.c1ccc(-c2ccc3[cH-]c4ccc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride?
The InChIKey is ROQWJIOTKRXVET-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H17.C13H10.C5H5.2ClH.Ti/c1-3-7-18(8-4-1)20-11-13-22-15-23-14-12-21(17-25(23)24(22)16-20)19-9-5-2-6-10-19;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h1-17H;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride?
benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride has a molecular weight of 667.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenetitanium(2+);cyclopenta-1,3-diene;3,6-diphenyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87146875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).