cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

C31H38Cl2Ti-2 — CID 87146705

IUPACcyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1CCCC1
InChIInChI=1S/C21H25.C5H8.C5H5.2ClH.Ti/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*1-2-4-5-3-1;;;/h7-13H,1-6H3;1-4H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyATZLKORWGKXJGZ-UHFFFAOYSA-L
MW529.42 g/mol
LogP2.90
Rot. Bonds

About cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87146705) has the molecular formula C31H38Cl2Ti-2 and a molecular weight of 529.42 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
PubChem CID87146705
Molecular FormulaC31H38Cl2Ti-2
Molecular Weight529.42 g/mol
Exact Mass528.18
IUPAC Namecyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1CCCC1
InChIInChI=1S/C21H25.C5H8.C5H5.2ClH.Ti/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*1-2-4-5-3-1;;;/h7-13H,1-6H3;1-4H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyATZLKORWGKXJGZ-UHFFFAOYSA-L
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87146705) is cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1CCCC1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The InChIKey is ATZLKORWGKXJGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C5H8.C5H5.2ClH.Ti/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*1-2-4-5-3-1;;;/h7-13H,1-6H3;1-4H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 529.42 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87146705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).