2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride

C36H44Cl2Ti-2 — CID 87146978

IUPAC2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H25.C10H14.C5H5.2ClH.Ti/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1;;;/h7-13H,1-6H3;7-10H,1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXGSCPELYJOSWJL-UHFFFAOYSA-L
MW595.52 g/mol
LogP3.78
Rot. Bonds

About 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride

2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87146978) has the molecular formula C36H44Cl2Ti-2 and a molecular weight of 595.52 g/mol. Its IUPAC name is 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Name2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
PubChem CID87146978
Molecular FormulaC36H44Cl2Ti-2
Molecular Weight595.52 g/mol
Exact Mass594.23
IUPAC Name2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H25.C10H14.C5H5.2ClH.Ti/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1;;;/h7-13H,1-6H3;7-10H,1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyXGSCPELYJOSWJL-UHFFFAOYSA-L
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride with MolForge

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Related Compounds

CID 173314350
CID 173314350
2-adamantylidenetitanium(2+);2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride
CID 87146323
CID 173314427
CID 173314427
cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87146705
2-adamantylidenetitanium(2+);3,6-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;dichloride
CID 87146174
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride
CID 87161290
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dibromide
CID 87960406
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 87161565
bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87270827
2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride
CID 87146350
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride
CID 87161675
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;siletan-1-ylidenezirconium(2+)
CID 173272690

Frequently Asked Questions

What is the IUPAC name of 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87146978) is 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+2]=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The InChIKey is XGSCPELYJOSWJL-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C10H14.C5H5.2ClH.Ti/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1;;;/h7-13H,1-6H3;7-10H,1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 595.52 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87146978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).