(3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium

C19H21Cl2SiZr- — CID 87910132

IUPAC(3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium
SMILESCC1=[C-]C2=CC=CC(=[Si](C)C)C(C)C2=C1C1=CC=CC1.Cl[Zr]Cl
InChIInChI=1S/C19H21Si.2ClH.Zr/c1-13-12-16-10-7-11-17(20(3)4)14(2)19(16)18(13)15-8-5-6-9-15;;;/h5-8,10-11,14H,9H2,1-4H3;2*1H;/q-1;;;+2/p-2
InChIKeySGELMZCQCYMXTO-UHFFFAOYSA-L
MW439.59 g/mol
LogP5.95
Rot. Bonds1

About (3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium

(3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium (PubChem CID 87910132) has the molecular formula C19H21Cl2SiZr- and a molecular weight of 439.59 g/mol. Its IUPAC name is (3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium.

Molecular Properties

Compound Name(3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium
PubChem CID87910132
Molecular FormulaC19H21Cl2SiZr-
Molecular Weight439.59 g/mol
Exact Mass436.98
IUPAC Name(3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium
SMILESCC1=[C-]C2=CC=CC(=[Si](C)C)C(C)C2=C1C1=CC=CC1.Cl[Zr]Cl
InChIInChI=1S/C19H21Si.2ClH.Zr/c1-13-12-16-10-7-11-17(20(3)4)14(2)19(16)18(13)15-8-5-6-9-15;;;/h5-8,10-11,14H,9H2,1-4H3;2*1H;/q-1;;;+2/p-2
InChIKeySGELMZCQCYMXTO-UHFFFAOYSA-L
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.59
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium?
The IUPAC name of (3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium (CID 87910132) is (3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium.
What is the SMILES notation for (3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium?
The canonical SMILES for (3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium is CC1=[C-]C2=CC=CC(=[Si](C)C)C(C)C2=C1C1=CC=CC1.Cl[Zr]Cl.
What is the InChIKey of (3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium?
The InChIKey is SGELMZCQCYMXTO-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H21Si.2ClH.Zr/c1-13-12-16-10-7-11-17(20(3)4)14(2)19(16)18(13)15-8-5-6-9-15;;;/h5-8,10-11,14H,9H2,1-4H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of (3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium?
(3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium has a molecular weight of 439.59 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,4-dihydroazulen-1-id-5-ylidene)-dimethylsilane;dichlorozirconium is sourced from PubChem (CID 87910132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).