bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C39H44Cl2Zr-4 — CID 87776098

IUPACbis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.Cl.Cl.[C-]1=CC=CC1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.2C10H13.C5H5.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;;;;/h1-5,7-8H,9H2;2*5-8H,1-3H3;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyIFKSNUDLFRQTKS-UHFFFAOYSA-N
MW674.91 g/mol
LogP10.74
Rot. Bonds

About bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87776098) has the molecular formula C39H44Cl2Zr-4 and a molecular weight of 674.91 g/mol. Its IUPAC name is bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87776098
Molecular FormulaC39H44Cl2Zr-4
Molecular Weight674.91 g/mol
Exact Mass672.19
IUPAC Namebis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.Cl.Cl.[C-]1=CC=CC1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.2C10H13.C5H5.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;;;;/h1-5,7-8H,9H2;2*5-8H,1-3H3;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyIFKSNUDLFRQTKS-UHFFFAOYSA-N
XLogP10.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 510.74
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

carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;titanium;dihydrochloride
CID 87101265
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;titanium(2+)
CID 23102965
dilithium;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide
CID 19418222
carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;disilylidenezirconium;dihydrochloride
CID 173081380
carbanide;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenetitanium
CID 21256054
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;hydride;propan-2-ylidenezirconium
CID 173267556
CID 173302368
CID 173302368
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;bis(2-methanidylpropane);silylidenezirconium;dihydrochloride
CID 173156970
CID 173313985
CID 173313985
butane;cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride
CID 173157100
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);chloride
CID 18316822
bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
CID 21253595

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87776098) is bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.Cl.Cl.[C-]1=CC=CC1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is IFKSNUDLFRQTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.2C10H13.C5H5.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-10(2,3)9-7-5-4-6-8-9;1-2-4-5-3-1;;;;/h1-5,7-8H,9H2;2*5-8H,1-3H3;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.
What are the key properties of bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 674.91 g/mol, XLogP of 10.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylbenzene);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87776098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).