benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride

C31H30Cl2OSiZr-4 — CID 173272032

IUPACbenzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride
SMILESCOc1[c-]c2c(cc1)-c1ccccc1C2.Cl.Cl.[C-]1=CC=CC1.[SiH2]=[Zr].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C14H11O.2C6H5.C5H5.2ClH.H2Si.Zr/c1-15-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)14;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h2-7H,8H2,1H3;2*1-5H;1-3H,4H2;2*1H;1H2;/q4*-1;;;;
InChIKeyIFVXMWYDRSGSEX-UHFFFAOYSA-N
MW608.80 g/mol
LogP7.27
Rot. Bonds1

About benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride

benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride (PubChem CID 173272032) has the molecular formula C31H30Cl2OSiZr-4 and a molecular weight of 608.80 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebenzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride
PubChem CID173272032
Molecular FormulaC31H30Cl2OSiZr-4
Molecular Weight608.80 g/mol
Exact Mass606.05
IUPAC Namebenzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride
SMILESCOc1[c-]c2c(cc1)-c1ccccc1C2.Cl.Cl.[C-]1=CC=CC1.[SiH2]=[Zr].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C14H11O.2C6H5.C5H5.2ClH.H2Si.Zr/c1-15-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)14;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h2-7H,8H2,1H3;2*1-5H;1-3H,4H2;2*1H;1H2;/q4*-1;;;;
InChIKeyIFVXMWYDRSGSEX-UHFFFAOYSA-N
XLogP7.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride?
The IUPAC name of benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride (CID 173272032) is benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride.
What is the SMILES notation for benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride?
The canonical SMILES for benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride is COc1[c-]c2c(cc1)-c1ccccc1C2.Cl.Cl.[C-]1=CC=CC1.[SiH2]=[Zr].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride?
The InChIKey is IFVXMWYDRSGSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11O.2C6H5.C5H5.2ClH.H2Si.Zr/c1-15-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)14;2*1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h2-7H,8H2,1H3;2*1-5H;1-3H,4H2;2*1H;1H2;/q4*-1;;;;.
What are the key properties of benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride?
benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride has a molecular weight of 608.80 g/mol, XLogP of 7.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride is sourced from PubChem (CID 173272032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).