1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride

C25H23Cl2NTi — CID 162221239

IUPAC1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride
SMILESCCC[c-]1cccc1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1
InChIInChI=1S/C17H12N.C8H11.2ClH.Ti/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-2-5-8-6-3-4-7-8;;;/h1-12H;3-4,6-7H,2,5H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyDZERNIRCQDSZCR-UHFFFAOYSA-L
MW456.24 g/mol
LogP0.87
Rot. Bonds3

About 1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride

1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride (PubChem CID 162221239) has the molecular formula C25H23Cl2NTi and a molecular weight of 456.24 g/mol. Its IUPAC name is 1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride.

Molecular Properties

Compound Name1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride
PubChem CID162221239
Molecular FormulaC25H23Cl2NTi
Molecular Weight456.24 g/mol
Exact Mass455.07
IUPAC Name1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride
SMILESCCC[c-]1cccc1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1
InChIInChI=1S/C17H12N.C8H11.2ClH.Ti/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-2-5-8-6-3-4-7-8;;;/h1-12H;3-4,6-7H,2,5H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyDZERNIRCQDSZCR-UHFFFAOYSA-L
XLogP0.87
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride?
The IUPAC name of 1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride (CID 162221239) is 1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride.
What is the SMILES notation for 1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride?
The canonical SMILES for 1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride is CCC[c-]1cccc1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1.
What is the InChIKey of 1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride?
The InChIKey is DZERNIRCQDSZCR-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H12N.C8H11.2ClH.Ti/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-2-5-8-6-3-4-7-8;;;/h1-12H;3-4,6-7H,2,5H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride?
1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride has a molecular weight of 456.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride is sourced from PubChem (CID 162221239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).