3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride

C35H30Cl2F2Zr-4 — CID 87449246

IUPAC3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride
SMILESC=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.C=[Zr].Cl.Cl.Fc1cc[c-]cc1.Fc1cc[c-]cc1.[C-]1=CC=CC1
InChIInChI=1S/C17H13.2C6H4F.C5H5.CH2.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;2*7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;;/h3-7,9-10H,1-2,11H2;2*2-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyOLWQWFGOZVZKBG-UHFFFAOYSA-N
MW650.75 g/mol
LogP9.71
Rot. Bonds2

About 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride

3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride (PubChem CID 87449246) has the molecular formula C35H30Cl2F2Zr-4 and a molecular weight of 650.75 g/mol. Its IUPAC name is 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride
PubChem CID87449246
Molecular FormulaC35H30Cl2F2Zr-4
Molecular Weight650.75 g/mol
Exact Mass648.08
IUPAC Name3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride
SMILESC=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.C=[Zr].Cl.Cl.Fc1cc[c-]cc1.Fc1cc[c-]cc1.[C-]1=CC=CC1
InChIInChI=1S/C17H13.2C6H4F.C5H5.CH2.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;2*7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;;/h3-7,9-10H,1-2,11H2;2*2-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyOLWQWFGOZVZKBG-UHFFFAOYSA-N
XLogP9.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 59.71
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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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride?
The IUPAC name of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride (CID 87449246) is 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride.
What is the SMILES notation for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride?
The canonical SMILES for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride is C=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.C=[Zr].Cl.Cl.Fc1cc[c-]cc1.Fc1cc[c-]cc1.[C-]1=CC=CC1.
What is the InChIKey of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride?
The InChIKey is OLWQWFGOZVZKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13.2C6H4F.C5H5.CH2.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;2*7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;;/h3-7,9-10H,1-2,11H2;2*2-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride?
3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride has a molecular weight of 650.75 g/mol, XLogP of 9.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87449246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).