2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride

C25H30Cl2NTi — CID 87500281

IUPAC2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride
SMILESCC1=CCC(c2ccccc2C(C)(C)[N-]c2c(C)cc(C)cc2C)=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C25H30N.2ClH.Ti/c1-16-14-18(3)24(19(4)15-16)26-25(6,7)23-11-9-8-10-22(23)21-13-12-17(2)20(21)5;;;/h8-12,14-15H,13H2,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyJJNFYJLYMAOWPR-UHFFFAOYSA-L
MW463.30 g/mol
LogP1.68
Rot. Bonds4

About 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride

2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride (PubChem CID 87500281) has the molecular formula C25H30Cl2NTi and a molecular weight of 463.30 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride.

Molecular Properties

Compound Name2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride
PubChem CID87500281
Molecular FormulaC25H30Cl2NTi
Molecular Weight463.30 g/mol
Exact Mass462.12
IUPAC Name2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride
SMILESCC1=CCC(c2ccccc2C(C)(C)[N-]c2c(C)cc(C)cc2C)=C1C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C25H30N.2ClH.Ti/c1-16-14-18(3)24(19(4)15-16)26-25(6,7)23-11-9-8-10-22(23)21-13-12-17(2)20(21)5;;;/h8-12,14-15H,13H2,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyJJNFYJLYMAOWPR-UHFFFAOYSA-L
XLogP1.68
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 51.68
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-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride?
The IUPAC name of 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride (CID 87500281) is 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride.
What is the SMILES notation for 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride?
The canonical SMILES for 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride is CC1=CCC(c2ccccc2C(C)(C)[N-]c2c(C)cc(C)cc2C)=C1C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride?
The InChIKey is JJNFYJLYMAOWPR-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H30N.2ClH.Ti/c1-16-14-18(3)24(19(4)15-16)26-25(6,7)23-11-9-8-10-22(23)21-13-12-17(2)20(21)5;;;/h8-12,14-15H,13H2,1-7H3;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-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride?
2-[2-(2,3-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride has a molecular weight of 463.30 g/mol, XLogP of 1.68, 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-(2,4,6-trimethylphenyl)azanide;titanium(3+);dichloride is sourced from PubChem (CID 87500281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).