tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride

C22H26Cl2NTi — CID 87500848

IUPACtert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride
SMILESCC1=Cc2ccccc2C1c1ccccc1C(C)[N-]C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C22H26N.2ClH.Ti/c1-15-14-17-10-6-7-12-19(17)21(15)20-13-9-8-11-18(20)16(2)23-22(3,4)5;;;/h6-14,16,21H,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyRDIMKAMXISILCP-UHFFFAOYSA-L
MW423.23 g/mol
LogP0.47
Rot. Bonds3

About tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride

tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride (PubChem CID 87500848) has the molecular formula C22H26Cl2NTi and a molecular weight of 423.23 g/mol. Its IUPAC name is tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride.

Molecular Properties

Compound Nametert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride
PubChem CID87500848
Molecular FormulaC22H26Cl2NTi
Molecular Weight423.23 g/mol
Exact Mass422.09
IUPAC Nametert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride
SMILESCC1=Cc2ccccc2C1c1ccccc1C(C)[N-]C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C22H26N.2ClH.Ti/c1-15-14-17-10-6-7-12-19(17)21(15)20-13-9-8-11-18(20)16(2)23-22(3,4)5;;;/h6-14,16,21H,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyRDIMKAMXISILCP-UHFFFAOYSA-L
XLogP0.47
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride?
The IUPAC name of tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride (CID 87500848) is tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride.
What is the SMILES notation for tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride?
The canonical SMILES for tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride is CC1=Cc2ccccc2C1c1ccccc1C(C)[N-]C(C)(C)C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride?
The InChIKey is RDIMKAMXISILCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H26N.2ClH.Ti/c1-15-14-17-10-6-7-12-19(17)21(15)20-13-9-8-11-18(20)16(2)23-22(3,4)5;;;/h6-14,16,21H,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride?
tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride has a molecular weight of 423.23 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride is sourced from PubChem (CID 87500848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).