tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium

C49H53Zr-3 — CID 173152154

IUPACtert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
SMILESC=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CC(C)(C)c1cc[c-]cc1.[C-]1=CC=CC1
InChIInChI=1S/C33H33.C10H13.C5H5.CH2.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;;/h7-16,18,20-21H,17H2,1-6H3;5-8H,1-3H3;1-3H,4H2;1H2;/q3*-1;;
InChIKeyBDGCVSHTIDJJTD-UHFFFAOYSA-N
MW733.19 g/mol
LogP13.04
Rot. Bonds2

About tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium

tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium (PubChem CID 173152154) has the molecular formula C49H53Zr-3 and a molecular weight of 733.19 g/mol. Its IUPAC name is tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium.

Molecular Properties

Compound Nametert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
PubChem CID173152154
Molecular FormulaC49H53Zr-3
Molecular Weight733.19 g/mol
Exact Mass731.32
IUPAC Nametert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
SMILESC=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CC(C)(C)c1cc[c-]cc1.[C-]1=CC=CC1
InChIInChI=1S/C33H33.C10H13.C5H5.CH2.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;;/h7-16,18,20-21H,17H2,1-6H3;5-8H,1-3H3;1-3H,4H2;1H2;/q3*-1;;
InChIKeyBDGCVSHTIDJJTD-UHFFFAOYSA-N
XLogP13.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.19
LogP ≤ 513.04
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 87102555
CID 87102555
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene
CID 140528934
chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
CID 87102622
butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87755223
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87448124
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+)
CID 140528743
3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
CID 174488507
benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215724
chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
CID 87754578
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride
CID 87754278
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87249229
bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87161351

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?
The IUPAC name of tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium (CID 173152154) is tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium.
What is the SMILES notation for tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?
The canonical SMILES for tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium is C=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CC(C)(C)c1cc[c-]cc1.[C-]1=CC=CC1.
What is the InChIKey of tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?
The InChIKey is BDGCVSHTIDJJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C10H13.C5H5.CH2.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;;/h7-16,18,20-21H,17H2,1-6H3;5-8H,1-3H3;1-3H,4H2;1H2;/q3*-1;;.
What are the key properties of tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?
tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium has a molecular weight of 733.19 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium is sourced from PubChem (CID 173152154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).