cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole

C23H19Cl2NTi-2 — CID 154434301

IUPACcyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole
SMILESCc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.Cl[Ti]Cl.c1cc[cH-]c1
InChIInChI=1S/C18H14N.C5H5.2ClH.Ti/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-2-4-5-3-1;;;/h2-12H,1H3;1-5H;2*1H;/q2*-1;;;+2/p-2
InChIKeyURNLTJFHJUXXSV-UHFFFAOYSA-L
MW428.19 g/mol
LogP7.59
Rot. Bonds1

About cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole

cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole (PubChem CID 154434301) has the molecular formula C23H19Cl2NTi-2 and a molecular weight of 428.19 g/mol. Its IUPAC name is cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole.

Molecular Properties

Compound Namecyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole
PubChem CID154434301
Molecular FormulaC23H19Cl2NTi-2
Molecular Weight428.19 g/mol
Exact Mass427.04
IUPAC Namecyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole
SMILESCc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.Cl[Ti]Cl.c1cc[cH-]c1
InChIInChI=1S/C18H14N.C5H5.2ClH.Ti/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-2-4-5-3-1;;;/h2-12H,1H3;1-5H;2*1H;/q2*-1;;;+2/p-2
InChIKeyURNLTJFHJUXXSV-UHFFFAOYSA-L
XLogP7.59
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.19
LogP ≤ 57.59
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 cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole?
The IUPAC name of cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole (CID 154434301) is cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole.
What is the SMILES notation for cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole?
The canonical SMILES for cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole is Cc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.Cl[Ti]Cl.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole?
The InChIKey is URNLTJFHJUXXSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14N.C5H5.2ClH.Ti/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-2-4-5-3-1;;;/h2-12H,1H3;1-5H;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole?
cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole has a molecular weight of 428.19 g/mol, XLogP of 7.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole is sourced from PubChem (CID 154434301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).