benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide

C31H30Cl2Zr-2 — CID 154419546

IUPACbenzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide
SMILESCCc1cc[cH-]c1CC.Cl[Zr](Cl)=C(c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C13H10.C9H7.C9H13.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-5-9-7-3-6-8(9)4-1;1-3-8-6-5-7-9(8)4-2;;;/h1-10H;1-7H;5-7H,3-4H2,1-2H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyVKWPXPBXGHWADC-UHFFFAOYSA-L
MW564.71 g/mol
LogP9.27
Rot. Bonds4

About benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide

benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide (PubChem CID 154419546) has the molecular formula C31H30Cl2Zr-2 and a molecular weight of 564.71 g/mol. Its IUPAC name is benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide.

Molecular Properties

Compound Namebenzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide
PubChem CID154419546
Molecular FormulaC31H30Cl2Zr-2
Molecular Weight564.71 g/mol
Exact Mass562.08
IUPAC Namebenzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide
SMILESCCc1cc[cH-]c1CC.Cl[Zr](Cl)=C(c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C13H10.C9H7.C9H13.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-5-9-7-3-6-8(9)4-1;1-3-8-6-5-7-9(8)4-2;;;/h1-10H;1-7H;5-7H,3-4H2,1-2H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyVKWPXPBXGHWADC-UHFFFAOYSA-L
XLogP9.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 59.27
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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Related Compounds

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CID 173081411
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benzhydrylidenehafnium(2+);bis(1H-inden-1-ide);dichloride
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CID 173265041
CID 173265041
CID 173308992
CID 173308992
dichloro(diphenylsilylidene)hafnium;bis(1H-inden-1-ide)
CID 173133889
benzhydrylidene(dichloro)zirconium;9H-fluoren-9-ide;7-phenyl-1H-inden-1-ide
CID 173081477
CID 22311255
CID 22311255
chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)
CID 172681800
1H-inden-1-ide;titanium(3+);difluoride
CID 87792956

Frequently Asked Questions

What is the IUPAC name of benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide?
The IUPAC name of benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide (CID 154419546) is benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide.
What is the SMILES notation for benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide?
The canonical SMILES for benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide is CCc1cc[cH-]c1CC.Cl[Zr](Cl)=C(c1ccccc1)c1ccccc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide?
The InChIKey is VKWPXPBXGHWADC-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10.C9H7.C9H13.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-5-9-7-3-6-8(9)4-1;1-3-8-6-5-7-9(8)4-2;;;/h1-10H;1-7H;5-7H,3-4H2,1-2H3;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide?
benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide has a molecular weight of 564.71 g/mol, XLogP of 9.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidene(dichloro)zirconium;1,2-diethylcyclopenta-1,3-diene;1H-inden-1-ide is sourced from PubChem (CID 154419546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).