cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine

C27H21Cl2NSZr — CID 154434342

IUPACcyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine
SMILESCc1cc2c(N3c4ccccc4Sc4ccccc43)cccc2[cH-]1.Cl[Zr+2]Cl.c1cc[cH-]c1
InChIInChI=1S/C22H16NS.C5H5.2ClH.Zr/c1-15-13-16-7-6-10-18(17(16)14-15)23-19-8-2-4-11-21(19)24-22-12-5-3-9-20(22)23;1-2-4-5-3-1;;;/h2-14H,1H3;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyOGWGDFYYNLJXFO-UHFFFAOYSA-L
MW553.67 g/mol
LogP9.58
Rot. Bonds1

About cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine

cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine (PubChem CID 154434342) has the molecular formula C27H21Cl2NSZr and a molecular weight of 553.67 g/mol. Its IUPAC name is cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine.

Molecular Properties

Compound Namecyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine
PubChem CID154434342
Molecular FormulaC27H21Cl2NSZr
Molecular Weight553.67 g/mol
Exact Mass550.98
IUPAC Namecyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine
SMILESCc1cc2c(N3c4ccccc4Sc4ccccc43)cccc2[cH-]1.Cl[Zr+2]Cl.c1cc[cH-]c1
InChIInChI=1S/C22H16NS.C5H5.2ClH.Zr/c1-15-13-16-7-6-10-18(17(16)14-15)23-19-8-2-4-11-21(19)24-22-12-5-3-9-20(22)23;1-2-4-5-3-1;;;/h2-14H,1H3;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyOGWGDFYYNLJXFO-UHFFFAOYSA-L
XLogP9.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 59.58
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-(2-methyl-1H-inden-1-id-4-yl)phenothiazine?
The IUPAC name of cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine (CID 154434342) is cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine.
What is the SMILES notation for cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine?
The canonical SMILES for cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine is Cc1cc2c(N3c4ccccc4Sc4ccccc43)cccc2[cH-]1.Cl[Zr+2]Cl.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine?
The InChIKey is OGWGDFYYNLJXFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H16NS.C5H5.2ClH.Zr/c1-15-13-16-7-6-10-18(17(16)14-15)23-19-8-2-4-11-21(19)24-22-12-5-3-9-20(22)23;1-2-4-5-3-1;;;/h2-14H,1H3;1-5H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine?
cyclopenta-1,3-diene;dichlorozirconium(2+);10-(2-methyl-1H-inden-1-id-4-yl)phenothiazine has a molecular weight of 553.67 g/mol, XLogP of 9.58, 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-(2-methyl-1H-inden-1-id-4-yl)phenothiazine is sourced from PubChem (CID 154434342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).