cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride

C29H36Cl2Ti-2 — CID 87146706

IUPACcyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride
SMILESCC(C)c1c[c-]c2c(c1)-c1cc(C(C)C)ccc1C2.CCC(=[Ti+2])CC.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C19H21.C5H5.C5H10.2ClH.Ti/c1-12(2)14-5-7-16-9-17-8-6-15(13(3)4)11-19(17)18(16)10-14;1-2-4-5-3-1;1-3-5-4-2;;;/h5-7,10-13H,9H2,1-4H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXPCVNNVCMNTAEJ-UHFFFAOYSA-L
MW503.38 g/mol
LogP2.14
Rot. Bonds4

About cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride

cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride (PubChem CID 87146706) has the molecular formula C29H36Cl2Ti-2 and a molecular weight of 503.38 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride
PubChem CID87146706
Molecular FormulaC29H36Cl2Ti-2
Molecular Weight503.38 g/mol
Exact Mass502.17
IUPAC Namecyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride
SMILESCC(C)c1c[c-]c2c(c1)-c1cc(C(C)C)ccc1C2.CCC(=[Ti+2])CC.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C19H21.C5H5.C5H10.2ClH.Ti/c1-12(2)14-5-7-16-9-17-8-6-15(13(3)4)11-19(17)18(16)10-14;1-2-4-5-3-1;1-3-5-4-2;;;/h5-7,10-13H,9H2,1-4H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXPCVNNVCMNTAEJ-UHFFFAOYSA-L
XLogP2.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);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

bis(2-methylpropyl)silylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87774863
bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(di(propan-2-yl)silylidenezirconium(2+));dichloride
CID 23078662
bis(cyclopenta-1,3-diene);bis(cyclopropylidenezirconium(2+));bis(trimethyl-(6-trimethylsilyl-1,9-dihydrofluoren-1-id-3-yl)silane);dichloride
CID 23078753
bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride
CID 23124134
bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dipropylsilylidenezirconium(2+));dichloride
CID 23078804
cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87775262
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;trimethyl-(6-trimethylsilyl-1,9-dihydrofluoren-1-id-3-yl)silane;dichloride
CID 87776189
bis(4-methylphenyl)methylidenetitanium(2+);cyclopenta-1,3-diene;2,7-di(propan-2-yl)-9H-fluoren-9-ide;dichloride
CID 87146851
3,6-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;methylbenzene;methylidenetitanium;dihydrochloride
CID 87146508
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide
CID 173203085
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);chloride
CID 18316822
bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
CID 21253595

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride (CID 87146706) is cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride is CC(C)c1c[c-]c2c(c1)-c1cc(C(C)C)ccc1C2.CCC(=[Ti+2])CC.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride?
The InChIKey is XPCVNNVCMNTAEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H21.C5H5.C5H10.2ClH.Ti/c1-12(2)14-5-7-16-9-17-8-6-15(13(3)4)11-19(17)18(16)10-14;1-2-4-5-3-1;1-3-5-4-2;;;/h5-7,10-13H,9H2,1-4H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride?
cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride has a molecular weight of 503.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3,6-di(propan-2-yl)-1,9-dihydrofluoren-1-ide;pentan-3-ylidenetitanium(2+);dichloride is sourced from PubChem (CID 87146706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).