1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride

C25H31Cl2NTi-2 — CID 23015926

IUPAC1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride
SMILESCc1cc(C)c([NH-])c(C)c1.[CH2-]c1ccccc1C1=C(C)C(C)=C(C)C1C.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C16H19.C9H12N.2ClH.Ti/c1-10-8-6-7-9-15(10)16-13(4)11(2)12(3)14(16)5;1-6-4-7(2)9(10)8(3)5-6;;;/h6-9,13H,1H2,2-5H3;4-5,10H,1-3H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyHAEPJODGYSXWLU-UHFFFAOYSA-L
MW464.30 g/mol
LogP1.93
Rot. Bonds1

About 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride

1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride (PubChem CID 23015926) has the molecular formula C25H31Cl2NTi-2 and a molecular weight of 464.30 g/mol. Its IUPAC name is 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride.

Molecular Properties

Compound Name1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride
PubChem CID23015926
Molecular FormulaC25H31Cl2NTi-2
Molecular Weight464.30 g/mol
Exact Mass463.13
IUPAC Name1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride
SMILESCc1cc(C)c([NH-])c(C)c1.[CH2-]c1ccccc1C1=C(C)C(C)=C(C)C1C.[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C16H19.C9H12N.2ClH.Ti/c1-10-8-6-7-9-15(10)16-13(4)11(2)12(3)14(16)5;1-6-4-7(2)9(10)8(3)5-6;;;/h6-9,13H,1H2,2-5H3;4-5,10H,1-3H3;2*1H;/q2*-1;;;+2/p-2
InChIKeyHAEPJODGYSXWLU-UHFFFAOYSA-L
XLogP1.93
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 51.93
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;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride?
The IUPAC name of 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride (CID 23015926) is 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride.
What is the SMILES notation for 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride?
The canonical SMILES for 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride is Cc1cc(C)c([NH-])c(C)c1.[CH2-]c1ccccc1C1=C(C)C(C)=C(C)C1C.[Cl-].[Cl-].[Ti+2].
What is the InChIKey of 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride?
The InChIKey is HAEPJODGYSXWLU-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H19.C9H12N.2ClH.Ti/c1-10-8-6-7-9-15(10)16-13(4)11(2)12(3)14(16)5;1-6-4-7(2)9(10)8(3)5-6;;;/h6-9,13H,1H2,2-5H3;4-5,10H,1-3H3;2*1H;/q2*-1;;;+2/p-2.
What are the key properties of 1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride?
1-methanidyl-2-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride has a molecular weight of 464.30 g/mol, XLogP of 1.93, 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;titanium(2+);(2,4,6-trimethylphenyl)azanide;dichloride is sourced from PubChem (CID 23015926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).