2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride

C21H27F2PTi — CID 87828258

IUPAC2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride
SMILESCCCCC1=[C-]CC=C1C.CP(C)c1cc2ccccc2[cH-]1.[F-].[F-].[Ti+4]
InChIInChI=1S/C11H12P.C10H15.2FH.Ti/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-3-4-7-10-8-5-6-9(10)2;;;/h3-8H,1-2H3;6H,3-5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXWROMTIATMOCDP-UHFFFAOYSA-L
MW396.28 g/mol
LogP0.19
Rot. Bonds4

About 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride

2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride (PubChem CID 87828258) has the molecular formula C21H27F2PTi and a molecular weight of 396.28 g/mol. Its IUPAC name is 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride.

Molecular Properties

Compound Name2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride
PubChem CID87828258
Molecular FormulaC21H27F2PTi
Molecular Weight396.28 g/mol
Exact Mass396.13
IUPAC Name2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride
SMILESCCCCC1=[C-]CC=C1C.CP(C)c1cc2ccccc2[cH-]1.[F-].[F-].[Ti+4]
InChIInChI=1S/C11H12P.C10H15.2FH.Ti/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-3-4-7-10-8-5-6-9(10)2;;;/h3-8H,1-2H3;6H,3-5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXWROMTIATMOCDP-UHFFFAOYSA-L
XLogP0.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride 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

2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(2+)
CID 87829923
2-butyl-3-methylcyclopenta-1,3-diene;ditert-butyl(1H-inden-1-id-2-yl)phosphane;zirconium(4+);dichloride
CID 87828771
2-butyl-3-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
CID 87828168
bis(1H-inden-1-id-2-yl(dimethyl)phosphane);titanium(2+)
CID 21096581
hafnium;bis(1H-inden-1-id-2-yl(dimethyl)phosphane)
CID 87828607
5-butyl-1-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);dichloride
CID 159337027
1H-inden-1-id-2-yl(dimethyl)phosphane;2-methyl-1H-inden-1-ide;2-phenylethylbenzene;zirconium(2+)
CID 87828125
5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride
CID 157398580
bis(dibutyl(1H-inden-1-id-2-yl)phosphane);titanium(2+)
CID 21096598
bis(2-butyl-1H-inden-1-ide);titanium(4+);dichloride
CID 174396357
9H-fluoren-9-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(2+)
CID 87829462
bis(1H-inden-1-id-2-yl(dipropyl)phosphane);zirconium(4+);difluoride
CID 87829356

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride?
The IUPAC name of 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride (CID 87828258) is 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride.
What is the SMILES notation for 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride?
The canonical SMILES for 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride is CCCCC1=[C-]CC=C1C.CP(C)c1cc2ccccc2[cH-]1.[F-].[F-].[Ti+4].
What is the InChIKey of 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride?
The InChIKey is XWROMTIATMOCDP-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H12P.C10H15.2FH.Ti/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-3-4-7-10-8-5-6-9(10)2;;;/h3-8H,1-2H3;6H,3-5,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride?
2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride has a molecular weight of 396.28 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride is sourced from PubChem (CID 87828258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).