1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride

C20H23Cl2NTi — CID 87500505

IUPAC1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride
SMILESC[CH-]c1ccccc1C1=C(C)C=CC1.Cl.Cl.[NH-]c1ccccc1.[Ti+2]
InChIInChI=1S/C14H15.C6H6N.2ClH.Ti/c1-3-12-8-4-5-9-14(12)13-10-6-7-11(13)2;7-6-4-2-1-3-5-6;;;/h3-9H,10H2,1-2H3;1-5,7H;2*1H;/q2*-1;;;+2
InChIKeyLIZNTXCGXIYSEK-UHFFFAOYSA-N
MW396.18 g/mol
LogP7.20
Rot. Bonds2

About 1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride

1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride (PubChem CID 87500505) has the molecular formula C20H23Cl2NTi and a molecular weight of 396.18 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride.

Molecular Properties

Compound Name1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride
PubChem CID87500505
Molecular FormulaC20H23Cl2NTi
Molecular Weight396.18 g/mol
Exact Mass395.07
IUPAC Name1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride
SMILESC[CH-]c1ccccc1C1=C(C)C=CC1.Cl.Cl.[NH-]c1ccccc1.[Ti+2]
InChIInChI=1S/C14H15.C6H6N.2ClH.Ti/c1-3-12-8-4-5-9-14(12)13-10-6-7-11(13)2;7-6-4-2-1-3-5-6;;;/h3-9H,10H2,1-2H3;1-5,7H;2*1H;/q2*-1;;;+2
InChIKeyLIZNTXCGXIYSEK-UHFFFAOYSA-N
XLogP7.20
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.18
LogP ≤ 57.20
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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Related Compounds

1-cyclopenta-1,3-dien-1-yl-2-ethylbenzene;phenylazanide;titanium(2+);dichloride
CID 23016187
tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
CID 87500910
butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride
CID 23014951
1,4-bis(2-methylcyclopenta-1,3-dien-1-yl)benzene
CID 173322239
2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium
CID 87586683
tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+)
CID 87586739
2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride
CID 87500616
N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline
CID 23016289
1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride
CID 87500070
N-methoxy-1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methanimine
CID 173092310
tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene
CID 91138721
1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87394466

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride?
The IUPAC name of 1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride (CID 87500505) is 1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride.
What is the SMILES notation for 1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride?
The canonical SMILES for 1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride is C[CH-]c1ccccc1C1=C(C)C=CC1.Cl.Cl.[NH-]c1ccccc1.[Ti+2].
What is the InChIKey of 1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride?
The InChIKey is LIZNTXCGXIYSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15.C6H6N.2ClH.Ti/c1-3-12-8-4-5-9-14(12)13-10-6-7-11(13)2;7-6-4-2-1-3-5-6;;;/h3-9H,10H2,1-2H3;1-5,7H;2*1H;/q2*-1;;;+2.
What are the key properties of 1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride?
1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride has a molecular weight of 396.18 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride is sourced from PubChem (CID 87500505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).