chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide

C43H43ClZr-4 — CID 89420468

IUPACchlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide
SMILESC=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Clc1cc[c-]cc1.[C-]1=CC=CC1.[c-]1cccc2ccccc12
InChIInChI=1S/C21H25.C10H7.C6H4Cl.C5H5.CH2.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-6-10-8-4-3-7-9(10)5-1;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h7,9-10,12-13H,11H2,1-6H3;1-7H;2-5H;1-3H,4H2;1H2;/q4*-1;;
InChIKeyMBHDVLAYYLKUKQ-UHFFFAOYSA-N
MW686.49 g/mol
LogP11.70
Rot. Bonds

About chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide

chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide (PubChem CID 89420468) has the molecular formula C43H43ClZr-4 and a molecular weight of 686.49 g/mol. Its IUPAC name is chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide.

Molecular Properties

Compound Namechlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide
PubChem CID89420468
Molecular FormulaC43H43ClZr-4
Molecular Weight686.49 g/mol
Exact Mass684.21
IUPAC Namechlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide
SMILESC=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Clc1cc[c-]cc1.[C-]1=CC=CC1.[c-]1cccc2ccccc12
InChIInChI=1S/C21H25.C10H7.C6H4Cl.C5H5.CH2.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-6-10-8-4-3-7-9(10)5-1;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h7,9-10,12-13H,11H2,1-6H3;1-7H;2-5H;1-3H,4H2;1H2;/q4*-1;;
InChIKeyMBHDVLAYYLKUKQ-UHFFFAOYSA-N
XLogP11.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.49
LogP ≤ 511.70
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

bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87101612
chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride
CID 87102057
bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride
CID 23124134
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
bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87776098
bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dipropylsilylidenezirconium(2+));dichloride
CID 23078804
bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(di(propan-2-yl)silylidenezirconium(2+));dichloride
CID 23078662
2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87502434
bis(2-methylpropyl)silylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87774863
2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215001
chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
CID 87754578
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
CID 172713577

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide?
The IUPAC name of chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide (CID 89420468) is chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide.
What is the SMILES notation for chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide?
The canonical SMILES for chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide is C=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Clc1cc[c-]cc1.[C-]1=CC=CC1.[c-]1cccc2ccccc12.
What is the InChIKey of chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide?
The InChIKey is MBHDVLAYYLKUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C10H7.C6H4Cl.C5H5.CH2.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-6-10-8-4-3-7-9(10)5-1;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;/h7,9-10,12-13H,11H2,1-6H3;1-7H;2-5H;1-3H,4H2;1H2;/q4*-1;;.
What are the key properties of chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide?
chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide has a molecular weight of 686.49 g/mol, XLogP of 11.70, 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-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide is sourced from PubChem (CID 89420468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).