5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride

C53H56Cl2Zr-4 — CID 87215178

IUPAC5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl.[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/C25H17.C13H21.2C7H7.CH2.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*1-7-5-3-2-4-6-7;;;;/h1-15H,17H2;9-11H,5-7H2,1-4H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyQSPLJONJFRCTRU-UHFFFAOYSA-N
MW855.16 g/mol
LogP14.93
Rot. Bonds5

About 5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride

5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride (PubChem CID 87215178) has the molecular formula C53H56Cl2Zr-4 and a molecular weight of 855.16 g/mol. Its IUPAC name is 5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
PubChem CID87215178
Molecular FormulaC53H56Cl2Zr-4
Molecular Weight855.16 g/mol
Exact Mass852.28
IUPAC Name5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl.[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2
InChIInChI=1S/C25H17.C13H21.2C7H7.CH2.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*1-7-5-3-2-4-6-7;;;;/h1-15H,17H2;9-11H,5-7H2,1-4H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyQSPLJONJFRCTRU-UHFFFAOYSA-N
XLogP14.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.16
LogP ≤ 514.93
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

2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215394
benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride
CID 87215863
benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215654
2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
CID 87215406
5-butyl-2-tert-butylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215076
2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;methylidenezirconium;dihydrochloride
CID 87215889
2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium
CID 140511657
CID 87502695
CID 87502695
2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)
CID 173160689
benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
CID 140525328
2-tert-butyl-5-propylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215572
CID 87215423
CID 87215423

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride?
The IUPAC name of 5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride (CID 87215178) is 5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride.
What is the SMILES notation for 5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride?
The canonical SMILES for 5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride is C=[Zr].CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl.[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2.
What is the InChIKey of 5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride?
The InChIKey is QSPLJONJFRCTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17.C13H21.2C7H7.CH2.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*1-7-5-3-2-4-6-7;;;;/h1-15H,17H2;9-11H,5-7H2,1-4H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride?
5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride has a molecular weight of 855.16 g/mol, XLogP of 14.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87215178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).