cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine

C26H19Cl2NSZr — CID 154434293

IUPACcyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine
SMILESCl[Zr+2]Cl.c1cc[cH-]c1.c1ccc2c(c1)Sc1ccccc1N2c1cc2ccccc2[cH-]1
InChIInChI=1S/C21H14NS.C5H5.2ClH.Zr/c1-2-8-16-14-17(13-15(16)7-1)22-18-9-3-5-11-20(18)23-21-12-6-4-10-19(21)22;1-2-4-5-3-1;;;/h1-14H;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyNDIQEESQKGSRJJ-UHFFFAOYSA-L
MW539.64 g/mol
LogP9.28
Rot. Bonds1

About cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine

cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine (PubChem CID 154434293) has the molecular formula C26H19Cl2NSZr and a molecular weight of 539.64 g/mol. Its IUPAC name is cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine.

Molecular Properties

Compound Namecyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine
PubChem CID154434293
Molecular FormulaC26H19Cl2NSZr
Molecular Weight539.64 g/mol
Exact Mass536.97
IUPAC Namecyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine
SMILESCl[Zr+2]Cl.c1cc[cH-]c1.c1ccc2c(c1)Sc1ccccc1N2c1cc2ccccc2[cH-]1
InChIInChI=1S/C21H14NS.C5H5.2ClH.Zr/c1-2-8-16-14-17(13-15(16)7-1)22-18-9-3-5-11-20(18)23-21-12-6-4-10-19(21)22;1-2-4-5-3-1;;;/h1-14H;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyNDIQEESQKGSRJJ-UHFFFAOYSA-L
XLogP9.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine?
The IUPAC name of cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine (CID 154434293) is cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine.
What is the SMILES notation for cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine?
The canonical SMILES for cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine is Cl[Zr+2]Cl.c1cc[cH-]c1.c1ccc2c(c1)Sc1ccccc1N2c1cc2ccccc2[cH-]1.
What is the InChIKey of cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine?
The InChIKey is NDIQEESQKGSRJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H14NS.C5H5.2ClH.Zr/c1-2-8-16-14-17(13-15(16)7-1)22-18-9-3-5-11-20(18)23-21-12-6-4-10-19(21)22;1-2-4-5-3-1;;;/h1-14H;1-5H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine?
cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine has a molecular weight of 539.64 g/mol, XLogP of 9.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;dichlorozirconium(2+);10-(1H-inden-1-id-2-yl)phenothiazine is sourced from PubChem (CID 154434293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).