3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride

C40H40Cl2F2Zr-4 — CID 87449522

IUPAC3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride
SMILESC=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.C=[Zr].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Fc1cc[c-]cc1.Fc1cc[c-]cc1
InChIInChI=1S/C17H13.C10H15.2C6H4F.CH2.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-8-5-6-9(7-8)10(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h3-7,9-10H,1-2,11H2;6-8H,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyNFLBCWZVOJHGOZ-UHFFFAOYSA-N
MW720.89 g/mol
LogP11.37
Rot. Bonds2

About 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride

3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride (PubChem CID 87449522) has the molecular formula C40H40Cl2F2Zr-4 and a molecular weight of 720.89 g/mol. Its IUPAC name is 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride
PubChem CID87449522
Molecular FormulaC40H40Cl2F2Zr-4
Molecular Weight720.89 g/mol
Exact Mass718.15
IUPAC Name3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride
SMILESC=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.C=[Zr].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Fc1cc[c-]cc1.Fc1cc[c-]cc1
InChIInChI=1S/C17H13.C10H15.2C6H4F.CH2.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-8-5-6-9(7-8)10(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h3-7,9-10H,1-2,11H2;6-8H,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;
InChIKeyNFLBCWZVOJHGOZ-UHFFFAOYSA-N
XLogP11.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.89
LogP ≤ 511.37
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;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride?
The IUPAC name of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride (CID 87449522) is 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride.
What is the SMILES notation for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride?
The canonical SMILES for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride is C=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.C=[Zr].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Fc1cc[c-]cc1.Fc1cc[c-]cc1.
What is the InChIKey of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride?
The InChIKey is NFLBCWZVOJHGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13.C10H15.2C6H4F.CH2.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-8-5-6-9(7-8)10(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h3-7,9-10H,1-2,11H2;6-8H,1-4H3;2*2-5H;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride?
3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride has a molecular weight of 720.89 g/mol, XLogP of 11.37, 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;2-tert-butyl-5-methylcyclopenta-1,3-diene;fluorobenzene;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87449522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).