carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium

C21H33Zr-9 — CID 175183042

IUPACcarbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium
SMILES[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H5.7CH3.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;;;;;;/h1-7H;1-3H,4H2;7*1H3;/q9*-1;
InChIKeyJBPBWYDVXMLPKB-UHFFFAOYSA-N
MW376.72 g/mol
LogP7.01
Rot. Bonds

About carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium

carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium (PubChem CID 175183042) has the molecular formula C21H33Zr-9 and a molecular weight of 376.72 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium
PubChem CID175183042
Molecular FormulaC21H33Zr-9
Molecular Weight376.72 g/mol
Exact Mass375.17
IUPAC Namecarbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium
SMILES[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C5H5.7CH3.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;;;;;;/h1-7H;1-3H,4H2;7*1H3;/q9*-1;
InChIKeyJBPBWYDVXMLPKB-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.72
LogP ≤ 57.01
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 19077828
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butane;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)
CID 173283220
cyclopenta-1,3-diene;1H-inden-1-ide;propan-2-ylidenehafnium(2+);dibromide
CID 22121693
bis(cyclopenta-1,3-diene);bis(1H-inden-1-ide);propan-2-ylidenezirconium(2+);zirconium(4+);tetrachloride
CID 173106516
carbanide;cyclopenta-1,3-diene;hydroxy(trimethyl)silane;1H-inden-1-ide;methanol;methylidenezirconium;dihydrochloride
CID 87936160
CID 87776097
CID 87776097
carbanide;cyclopenta-1,3-diene;dichlorozirconium;9-(9H-fluoren-9-yl)-9H-fluorene;1H-inden-1-ide;zirconium(3+);dichloride
CID 19077893
CID 172827206
CID 172827206
CID 87936551
CID 87936551
bis(cyclopenta-1,3-diene);naphthalene;nickel(2+)
CID 174807203

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium?
The IUPAC name of carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium (CID 175183042) is carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium is [C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium?
The InChIKey is JBPBWYDVXMLPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.C5H5.7CH3.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;;;;;;/h1-7H;1-3H,4H2;7*1H3;/q9*-1;.
What are the key properties of carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium?
carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium has a molecular weight of 376.72 g/mol, XLogP of 7.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;zirconium is sourced from PubChem (CID 175183042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).