2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride

C22H24Cl2NTi — CID 87501015

IUPAC2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride
SMILESCC1=CCC(c2ccccc2C(C)(C)[N-]c2ccccc2)=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C22H24N.2ClH.Ti/c1-16-14-15-19(17(16)2)20-12-8-9-13-21(20)22(3,4)23-18-10-6-5-7-11-18;;;/h5-14H,15H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyUVMDXMZFXWCTHB-UHFFFAOYSA-L
MW421.21 g/mol
LogP0.76
Rot. Bonds4

About 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride

2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride (PubChem CID 87501015) has the molecular formula C22H24Cl2NTi and a molecular weight of 421.21 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride.

Molecular Properties

Compound Name2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride
PubChem CID87501015
Molecular FormulaC22H24Cl2NTi
Molecular Weight421.21 g/mol
Exact Mass420.08
IUPAC Name2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride
SMILESCC1=CCC(c2ccccc2C(C)(C)[N-]c2ccccc2)=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C22H24N.2ClH.Ti/c1-16-14-15-19(17(16)2)20-12-8-9-13-21(20)22(3,4)23-18-10-6-5-7-11-18;;;/h5-14H,15H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyUVMDXMZFXWCTHB-UHFFFAOYSA-L
XLogP0.76
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride?
The IUPAC name of 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride (CID 87501015) is 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride.
What is the SMILES notation for 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride?
The canonical SMILES for 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride is CC1=CCC(c2ccccc2C(C)(C)[N-]c2ccccc2)=C1C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride?
The InChIKey is UVMDXMZFXWCTHB-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24N.2ClH.Ti/c1-16-14-15-19(17(16)2)20-12-8-9-13-21(20)22(3,4)23-18-10-6-5-7-11-18;;;/h5-14H,15H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride?
2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride has a molecular weight of 421.21 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride is sourced from PubChem (CID 87501015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).