carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride

C21H30Cl2GeZr-4 — CID 173283750

IUPACcarbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC1=[C-]C(C)C=C1C.Cl.Cl.[C-]1=CC(c2ccccc2)=CC1.[CH3-].[CH3-].[GeH2]=[Zr]
InChIInChI=1S/C11H9.C8H11.2CH3.2ClH.GeH2.Zr/c1-2-6-10(7-3-1)11-8-4-5-9-11;1-6-4-7(2)8(3)5-6;;;;;;/h1-3,6-9H,4H2;4,6H,1-3H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyADJOAXVXTDGPDQ-UHFFFAOYSA-N
MW517.21 g/mol
LogP5.99
Rot. Bonds1

About carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride

carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride (PubChem CID 173283750) has the molecular formula C21H30Cl2GeZr-4 and a molecular weight of 517.21 g/mol. Its IUPAC name is carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride
PubChem CID173283750
Molecular FormulaC21H30Cl2GeZr-4
Molecular Weight517.21 g/mol
Exact Mass516.00
IUPAC Namecarbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC1=[C-]C(C)C=C1C.Cl.Cl.[C-]1=CC(c2ccccc2)=CC1.[CH3-].[CH3-].[GeH2]=[Zr]
InChIInChI=1S/C11H9.C8H11.2CH3.2ClH.GeH2.Zr/c1-2-6-10(7-3-1)11-8-4-5-9-11;1-6-4-7(2)8(3)5-6;;;;;;/h1-3,6-9H,4H2;4,6H,1-3H3;2*1H3;2*1H;1H2;/q4*-1;;;;
InChIKeyADJOAXVXTDGPDQ-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.21
LogP ≤ 55.99
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 carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride?
The IUPAC name of carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride (CID 173283750) is carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride.
What is the SMILES notation for carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride?
The canonical SMILES for carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride is CC1=[C-]C(C)C=C1C.Cl.Cl.[C-]1=CC(c2ccccc2)=CC1.[CH3-].[CH3-].[GeH2]=[Zr].
What is the InChIKey of carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride?
The InChIKey is ADJOAXVXTDGPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9.C8H11.2CH3.2ClH.GeH2.Zr/c1-2-6-10(7-3-1)11-8-4-5-9-11;1-6-4-7(2)8(3)5-6;;;;;;/h1-3,6-9H,4H2;4,6H,1-3H3;2*1H3;2*1H;1H2;/q4*-1;;;;.
What are the key properties of carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride?
carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride has a molecular weight of 517.21 g/mol, XLogP of 5.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,4-dien-1-ylbenzene;germylidenezirconium;2,3,5-trimethylcyclopenta-1,3-diene;dihydrochloride is sourced from PubChem (CID 173283750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).