1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride

C22H25Cl2NTi — CID 87500377

IUPAC1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride
SMILES[CH2-]c1ccccc1C1=C(C)C(C)=C(C)C1C.[Cl-].[Cl-].[NH-]c1ccccc1.[Ti+4]
InChIInChI=1S/C16H19.C6H6N.2ClH.Ti/c1-10-8-6-7-9-15(10)16-13(4)11(2)12(3)14(16)5;7-6-4-2-1-3-5-6;;;/h6-9,13H,1H2,2-5H3;1-5,7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyYQNFNTUMVNRQOU-UHFFFAOYSA-L
MW422.22 g/mol
LogP1.00
Rot. Bonds1

About 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride

1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride (PubChem CID 87500377) has the molecular formula C22H25Cl2NTi and a molecular weight of 422.22 g/mol. Its IUPAC name is 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride.

Molecular Properties

Compound Name1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride
PubChem CID87500377
Molecular FormulaC22H25Cl2NTi
Molecular Weight422.22 g/mol
Exact Mass421.08
IUPAC Name1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride
SMILES[CH2-]c1ccccc1C1=C(C)C(C)=C(C)C1C.[Cl-].[Cl-].[NH-]c1ccccc1.[Ti+4]
InChIInChI=1S/C16H19.C6H6N.2ClH.Ti/c1-10-8-6-7-9-15(10)16-13(4)11(2)12(3)14(16)5;7-6-4-2-1-3-5-6;;;/h6-9,13H,1H2,2-5H3;1-5,7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyYQNFNTUMVNRQOU-UHFFFAOYSA-L
XLogP1.00
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride?
The IUPAC name of 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride (CID 87500377) is 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride.
What is the SMILES notation for 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride?
The canonical SMILES for 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride is [CH2-]c1ccccc1C1=C(C)C(C)=C(C)C1C.[Cl-].[Cl-].[NH-]c1ccccc1.[Ti+4].
What is the InChIKey of 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride?
The InChIKey is YQNFNTUMVNRQOU-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H19.C6H6N.2ClH.Ti/c1-10-8-6-7-9-15(10)16-13(4)11(2)12(3)14(16)5;7-6-4-2-1-3-5-6;;;/h6-9,13H,1H2,2-5H3;1-5,7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride?
1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride has a molecular weight of 422.22 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(4+);dichloride is sourced from PubChem (CID 87500377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).