cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride

C20H15Cl2N3Ti — CID 87863185

IUPACcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3nnc4ccccc43)cc2c1
InChIInChI=1S/C15H10N3.C5H5.2ClH.Ti/c1-2-6-12-10-13(9-11(12)5-1)18-15-8-4-3-7-14(15)16-17-18;1-2-4-5-3-1;;;/h1-10H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyGIXBQTZSUGBMFD-UHFFFAOYSA-L
MW416.13 g/mol
LogP-1.40
Rot. Bonds1

About cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride

cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride (PubChem CID 87863185) has the molecular formula C20H15Cl2N3Ti and a molecular weight of 416.13 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride
PubChem CID87863185
Molecular FormulaC20H15Cl2N3Ti
Molecular Weight416.13 g/mol
Exact Mass415.01
IUPAC Namecyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3nnc4ccccc43)cc2c1
InChIInChI=1S/C15H10N3.C5H5.2ClH.Ti/c1-2-6-12-10-13(9-11(12)5-1)18-15-8-4-3-7-14(15)16-17-18;1-2-4-5-3-1;;;/h1-10H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyGIXBQTZSUGBMFD-UHFFFAOYSA-L
XLogP-1.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.13
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
1-Tritylbenzotriazole
CID 3831542
(E)-2-(benzotriazol-1-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 6475803
1-(2-methylbenzyl)-1H-benzotriazole
CID 2992166
3-Phenyl-4,5-dihydrobenzo[e]benzotriazole
CID 134945123
1-(4-methylphenyl)-1H-1,2,3-benzotriazole
CID 10035997
1-Naphthalen-1-ylbenzotriazole
CID 13433891
1-(1-Phenylvinyl)-1H-benzo[d][1,2,3]triazole
CID 14595071
6-Methyl-1-phenylbenzotriazole
CID 101521903
1-[1-(4-Fluorophenyl)ethenyl]benzotriazole
CID 44475334
1-[4-Fluoro-2-(2-fluoropropan-2-yl)phenyl]benzotriazole
CID 132223221
1-(5-Ethyl-2-fluorophenyl)benzotriazole
CID 134345675

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride (CID 87863185) is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3nnc4ccccc43)cc2c1.
What is the InChIKey of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride?
The InChIKey is GIXBQTZSUGBMFD-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H10N3.C5H5.2ClH.Ti/c1-2-6-12-10-13(9-11(12)5-1)18-15-8-4-3-7-14(15)16-17-18;1-2-4-5-3-1;;;/h1-10H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride?
cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride has a molecular weight of 416.13 g/mol, XLogP of -1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)benzotriazole;titanium(4+);dichloride is sourced from PubChem (CID 87863185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).