dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol

C27H26Cl2OZr-2 — CID 87993803

IUPACdichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol
SMILESCC(C)=[Zr](Cl)Cl.OCCc1c[cH-]c2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C11H11O.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;12-8-7-10-6-5-9-3-1-2-4-11(9)10;1-3-2;;;/h1-9H;1-6,12H,7-8H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyDHTRQNIDUISUQZ-UHFFFAOYSA-L
MW528.63 g/mol
LogP7.93
Rot. Bonds2

About dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol

dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol (PubChem CID 87993803) has the molecular formula C27H26Cl2OZr-2 and a molecular weight of 528.63 g/mol. Its IUPAC name is dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol.

Molecular Properties

Compound Namedichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol
PubChem CID87993803
Molecular FormulaC27H26Cl2OZr-2
Molecular Weight528.63 g/mol
Exact Mass526.04
IUPAC Namedichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol
SMILESCC(C)=[Zr](Cl)Cl.OCCc1c[cH-]c2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C11H11O.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;12-8-7-10-6-5-9-3-1-2-4-11(9)10;1-3-2;;;/h1-9H;1-6,12H,7-8H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyDHTRQNIDUISUQZ-UHFFFAOYSA-L
XLogP7.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol?
The IUPAC name of dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol (CID 87993803) is dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol.
What is the SMILES notation for dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol?
The canonical SMILES for dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol is CC(C)=[Zr](Cl)Cl.OCCc1c[cH-]c2ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol?
The InChIKey is DHTRQNIDUISUQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C11H11O.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;12-8-7-10-6-5-9-3-1-2-4-11(9)10;1-3-2;;;/h1-9H;1-6,12H,7-8H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol?
dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol has a molecular weight of 528.63 g/mol, XLogP of 7.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro(propan-2-ylidene)zirconium;9H-fluoren-9-ide;2-(3H-inden-3-id-1-yl)ethanol is sourced from PubChem (CID 87993803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).