chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium

C35H40ClZr-3 — CID 87754578

IUPACchlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
SMILESC=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Clc1cc[c-]cc1.[C-]1=CC=CC1
InChIInChI=1S/C23H29.C6H4Cl.C5H5.CH2.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h9,12-13H,11H2,1-8H3;2-5H;1-3H,4H2;1H2;/q3*-1;;
InChIKeyQONPCSYEMDYHHJ-UHFFFAOYSA-N
MW587.38 g/mol
LogP9.68
Rot. Bonds

About chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium

chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium (PubChem CID 87754578) has the molecular formula C35H40ClZr-3 and a molecular weight of 587.38 g/mol. Its IUPAC name is chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium.

Molecular Properties

Compound Namechlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
PubChem CID87754578
Molecular FormulaC35H40ClZr-3
Molecular Weight587.38 g/mol
Exact Mass585.19
IUPAC Namechlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
SMILESC=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Clc1cc[c-]cc1.[C-]1=CC=CC1
InChIInChI=1S/C23H29.C6H4Cl.C5H5.CH2.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h9,12-13H,11H2,1-8H3;2-5H;1-3H,4H2;1H2;/q3*-1;;
InChIKeyQONPCSYEMDYHHJ-UHFFFAOYSA-N
XLogP9.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.38
LogP ≤ 59.68
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

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride
CID 87754278
butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87754634
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride
CID 87101937
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87195839
bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87102011
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)
CID 140528783
3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium
CID 173029604
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+);dichloride
CID 87102228
tert-butylbenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
CID 173152154
chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
CID 87102622
chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide
CID 89420468
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 chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?
The IUPAC name of chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium (CID 87754578) is chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium.
What is the SMILES notation for chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?
The canonical SMILES for chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium is C=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Clc1cc[c-]cc1.[C-]1=CC=CC1.
What is the InChIKey of chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?
The InChIKey is QONPCSYEMDYHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29.C6H4Cl.C5H5.CH2.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h9,12-13H,11H2,1-8H3;2-5H;1-3H,4H2;1H2;/q3*-1;;.
What are the key properties of chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?
chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium has a molecular weight of 587.38 g/mol, XLogP of 9.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium is sourced from PubChem (CID 87754578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).