1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium

C21H30ClZr- — CID 87667896

IUPAC1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium
SMILESCC1=C(C)C(C)(C)C([C-](Cl)C2=C(C)C(C)=C(C)C2(C)C)=C1C.[Zr]
InChIInChI=1S/C21H30Cl.Zr/c1-11-13(3)17(20(7,8)15(11)5)19(22)18-14(4)12(2)16(6)21(18,9)10;/h1-10H3;/q-1;
InChIKeyNQRHHZQGQYUHMR-UHFFFAOYSA-N
MW409.15 g/mol
LogP7.14
Rot. Bonds2

About 1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium

1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium (PubChem CID 87667896) has the molecular formula C21H30ClZr- and a molecular weight of 409.15 g/mol. Its IUPAC name is 1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium.

Molecular Properties

Compound Name1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium
PubChem CID87667896
Molecular FormulaC21H30ClZr-
Molecular Weight409.15 g/mol
Exact Mass407.11
IUPAC Name1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium
SMILESCC1=C(C)C(C)(C)C([C-](Cl)C2=C(C)C(C)=C(C)C2(C)C)=C1C.[Zr]
InChIInChI=1S/C21H30Cl.Zr/c1-11-13(3)17(20(7,8)15(11)5)19(22)18-14(4)12(2)16(6)21(18,9)10;/h1-10H3;/q-1;
InChIKeyNQRHHZQGQYUHMR-UHFFFAOYSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.15
LogP ≤ 57.14
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 1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium?
The IUPAC name of 1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium (CID 87667896) is 1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium.
What is the SMILES notation for 1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium?
The canonical SMILES for 1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium is CC1=C(C)C(C)(C)C([C-](Cl)C2=C(C)C(C)=C(C)C2(C)C)=C1C.[Zr].
What is the InChIKey of 1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium?
The InChIKey is NQRHHZQGQYUHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl.Zr/c1-11-13(3)17(20(7,8)15(11)5)19(22)18-14(4)12(2)16(6)21(18,9)10;/h1-10H3;/q-1;.
What are the key properties of 1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium?
1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium has a molecular weight of 409.15 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)methyl]-2,3,4,5,5-pentamethylcyclopenta-1,3-diene;zirconium is sourced from PubChem (CID 87667896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).