bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride

C20H14Cl2N8Ti — CID 87862766

IUPACbis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3cnnn3)cc2c1.c1ccc2[cH-]c(-n3cnnn3)cc2c1
InChIInChI=1S/2C10H7N4.2ClH.Ti/c2*1-2-4-9-6-10(5-8(9)3-1)14-7-11-12-13-14;;;/h2*1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyMTNGRIJKBWNSMY-UHFFFAOYSA-L
MW485.16 g/mol
LogP-2.93
Rot. Bonds2

About bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride

bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride (PubChem CID 87862766) has the molecular formula C20H14Cl2N8Ti and a molecular weight of 485.16 g/mol. Its IUPAC name is bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride
PubChem CID87862766
Molecular FormulaC20H14Cl2N8Ti
Molecular Weight485.16 g/mol
Exact Mass484.02
IUPAC Namebis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3cnnn3)cc2c1.c1ccc2[cH-]c(-n3cnnn3)cc2c1
InChIInChI=1S/2C10H7N4.2ClH.Ti/c2*1-2-4-9-6-10(5-8(9)3-1)14-7-11-12-13-14;;;/h2*1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyMTNGRIJKBWNSMY-UHFFFAOYSA-L
XLogP-2.93
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.16
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride?
The IUPAC name of bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride (CID 87862766) is bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride.
What is the SMILES notation for bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride?
The canonical SMILES for bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride is [Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3cnnn3)cc2c1.c1ccc2[cH-]c(-n3cnnn3)cc2c1.
What is the InChIKey of bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride?
The InChIKey is MTNGRIJKBWNSMY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H7N4.2ClH.Ti/c2*1-2-4-9-6-10(5-8(9)3-1)14-7-11-12-13-14;;;/h2*1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride?
bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride has a molecular weight of 485.16 g/mol, XLogP of -2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride is sourced from PubChem (CID 87862766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).