benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride

C29H30Cl2Zr-4 — CID 173198709

IUPACbenzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride
SMILESC.C=CC[CH2-].[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2].[c-]1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C6H5.C5H5.C4H7.CH4.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2;;;;/h1-9H;1-5H;1-3H,4H2;3H,1-2,4H2;1H4;2*1H;/q4*-1;;;;+2/p-2
InChIKeyGELGBVIGPOPVLZ-UHFFFAOYSA-L
MW540.69 g/mol
LogP2.54
Rot. Bonds1

About benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride

benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride (PubChem CID 173198709) has the molecular formula C29H30Cl2Zr-4 and a molecular weight of 540.69 g/mol. Its IUPAC name is benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride.

Molecular Properties

Compound Namebenzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride
PubChem CID173198709
Molecular FormulaC29H30Cl2Zr-4
Molecular Weight540.69 g/mol
Exact Mass538.08
IUPAC Namebenzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride
SMILESC.C=CC[CH2-].[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2].[c-]1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C6H5.C5H5.C4H7.CH4.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2;;;;/h1-9H;1-5H;1-3H,4H2;3H,1-2,4H2;1H4;2*1H;/q4*-1;;;;+2/p-2
InChIKeyGELGBVIGPOPVLZ-UHFFFAOYSA-L
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzene;7H-benzo[c]fluoren-7-ide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride
CID 173264018
cyclopenta-1,3-diene;9H-fluoren-9-ide;methylidenezirconium(2+);dichloride
CID 87327978
cyclopenta-1,3-diene;9H-fluoren-9-ide;titanium(4+);dichloride
CID 87101437
cyclopenta-1,3-diene;9H-fluoren-9-ide;propane;zirconium(2+);dichloride
CID 86749727
cyclopenta-1,3-diene;9H-fluoren-9-ide;hydride;methylidenehafnium(2+)
CID 173138185
aniline;cyclopenta-1,3-diene;9H-fluoren-9-ide;hafnium(4+);dichloride
CID 22461419
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370
cyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenehafnium(2+);dichloride
CID 87337244
but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride
CID 175228375
cyclopenta-1,3-diene;9H-fluoren-9-ide;propane;titanium(3+)
CID 173221097
bis(cyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));bis(9H-fluoren-9-ide);dichloride
CID 18407437
cyclopenta-1,3-diene;di(propan-2-ylidene)zirconium;9H-fluoren-9-ide
CID 173276833

Frequently Asked Questions

What is the IUPAC name of benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride?
The IUPAC name of benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride (CID 173198709) is benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride.
What is the SMILES notation for benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride?
The canonical SMILES for benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride is C.C=CC[CH2-].[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2].[c-]1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride?
The InChIKey is GELGBVIGPOPVLZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C6H5.C5H5.C4H7.CH4.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2;;;;/h1-9H;1-5H;1-3H,4H2;3H,1-2,4H2;1H4;2*1H;/q4*-1;;;;+2/p-2.
What are the key properties of benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride?
benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride has a molecular weight of 540.69 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;but-1-ene;cyclopenta-1,3-diene;9H-fluoren-9-ide;methane;zirconium(2+);dichloride is sourced from PubChem (CID 173198709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).