bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride

C42H28Cl2N2S2Zr — CID 87863569

IUPACbis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)Sc1ccccc1N2c1cc2ccccc2[cH-]1.c1ccc2c(c1)Sc1ccccc1N2c1cc2ccccc2[cH-]1
InChIInChI=1S/2C21H14NS.2ClH.Zr/c2*1-2-8-16-14-17(13-15(16)7-1)22-18-9-3-5-11-20(18)23-21-12-6-4-10-19(21)22;;;/h2*1-14H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFPHKZBMEROIVNM-UHFFFAOYSA-L
MW786.96 g/mol
LogP6.99
Rot. Bonds2

About bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride

bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride (PubChem CID 87863569) has the molecular formula C42H28Cl2N2S2Zr and a molecular weight of 786.96 g/mol. Its IUPAC name is bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride
PubChem CID87863569
Molecular FormulaC42H28Cl2N2S2Zr
Molecular Weight786.96 g/mol
Exact Mass784.01
IUPAC Namebis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)Sc1ccccc1N2c1cc2ccccc2[cH-]1.c1ccc2c(c1)Sc1ccccc1N2c1cc2ccccc2[cH-]1
InChIInChI=1S/2C21H14NS.2ClH.Zr/c2*1-2-8-16-14-17(13-15(16)7-1)22-18-9-3-5-11-20(18)23-21-12-6-4-10-19(21)22;;;/h2*1-14H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFPHKZBMEROIVNM-UHFFFAOYSA-L
XLogP6.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.96
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride?
The IUPAC name of bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride (CID 87863569) is bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride.
What is the SMILES notation for bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride?
The canonical SMILES for bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1ccc2c(c1)Sc1ccccc1N2c1cc2ccccc2[cH-]1.c1ccc2c(c1)Sc1ccccc1N2c1cc2ccccc2[cH-]1.
What is the InChIKey of bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride?
The InChIKey is FPHKZBMEROIVNM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H14NS.2ClH.Zr/c2*1-2-8-16-14-17(13-15(16)7-1)22-18-9-3-5-11-20(18)23-21-12-6-4-10-19(21)22;;;/h2*1-14H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride?
bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride has a molecular weight of 786.96 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride is sourced from PubChem (CID 87863569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).