2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride

C41H44Cl2Ti-2 — CID 87146350

IUPAC2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride
SMILESCC(C)(c1ccccc1)c1ccc2c(c1)[cH-]c1cc(C(C)(C)c3ccccc3)ccc12.CCC(=[Ti+2])CC.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C31H29.C5H5.C5H10.2ClH.Ti/c1-30(2,24-11-7-5-8-12-24)26-15-17-28-22(20-26)19-23-21-27(16-18-29(23)28)31(3,4)25-13-9-6-10-14-25;1-2-4-5-3-1;1-3-5-4-2;;;/h5-21H,1-4H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIMOPNDAXMQKRCF-UHFFFAOYSA-L
MW655.58 g/mol
LogP5.20
Rot. Bonds6

About 2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride

2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride (PubChem CID 87146350) has the molecular formula C41H44Cl2Ti-2 and a molecular weight of 655.58 g/mol. Its IUPAC name is 2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride.

Molecular Properties

Compound Name2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride
PubChem CID87146350
Molecular FormulaC41H44Cl2Ti-2
Molecular Weight655.58 g/mol
Exact Mass654.23
IUPAC Name2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride
SMILESCC(C)(c1ccccc1)c1ccc2c(c1)[cH-]c1cc(C(C)(C)c3ccccc3)ccc12.CCC(=[Ti+2])CC.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C31H29.C5H5.C5H10.2ClH.Ti/c1-30(2,24-11-7-5-8-12-24)26-15-17-28-22(20-26)19-23-21-27(16-18-29(23)28)31(3,4)25-13-9-6-10-14-25;1-2-4-5-3-1;1-3-5-4-2;;;/h5-21H,1-4H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIMOPNDAXMQKRCF-UHFFFAOYSA-L
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.58
LogP ≤ 55.20
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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Related Compounds

CID 173314427
CID 173314427
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride
CID 87161290
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 87161565
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride
CID 87161675
2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87146978
bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87270827
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 89103997
cyclopenta-1,3-diene;2-iodo-9H-fluoren-9-ide;zirconium(4+);dichloride
CID 87394294
cyclopenta-1,3-diene;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
CID 87102277
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride
CID 89103873
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87448125
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride?
The IUPAC name of 2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride (CID 87146350) is 2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride.
What is the SMILES notation for 2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride?
The canonical SMILES for 2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride is CC(C)(c1ccccc1)c1ccc2c(c1)[cH-]c1cc(C(C)(C)c3ccccc3)ccc12.CCC(=[Ti+2])CC.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of 2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride?
The InChIKey is IMOPNDAXMQKRCF-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.C5H5.C5H10.2ClH.Ti/c1-30(2,24-11-7-5-8-12-24)26-15-17-28-22(20-26)19-23-21-27(16-18-29(23)28)31(3,4)25-13-9-6-10-14-25;1-2-4-5-3-1;1-3-5-4-2;;;/h5-21H,1-4H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride?
2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride has a molecular weight of 655.58 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride is sourced from PubChem (CID 87146350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).