tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+)

C20H29NTi — CID 87586739

IUPACtert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+)
SMILESCC(C)(C)[NH-].C[CH-]c1ccccc1C1=C(C)C(C)=C(C)C1.[Ti+2]
InChIInChI=1S/C16H19.C4H10N.Ti/c1-5-14-8-6-7-9-15(14)16-10-11(2)12(3)13(16)4;1-4(2,3)5;/h5-9H,10H2,1-4H3;5H,1-3H3;/q2*-1;+2
InChIKeyCBJUAISFTIRZFZ-UHFFFAOYSA-N
MW331.33 g/mol
LogP6.61
Rot. Bonds2

About tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+)

tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+) (PubChem CID 87586739) has the molecular formula C20H29NTi and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+).

Molecular Properties

Compound Nametert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+)
PubChem CID87586739
Molecular FormulaC20H29NTi
Molecular Weight331.33 g/mol
Exact Mass331.18
IUPAC Nametert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+)
SMILESCC(C)(C)[NH-].C[CH-]c1ccccc1C1=C(C)C(C)=C(C)C1.[Ti+2]
InChIInChI=1S/C16H19.C4H10N.Ti/c1-5-14-8-6-7-9-15(14)16-10-11(2)12(3)13(16)4;1-4(2,3)5;/h5-9H,10H2,1-4H3;5H,1-3H3;/q2*-1;+2
InChIKeyCBJUAISFTIRZFZ-UHFFFAOYSA-N
XLogP6.61
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.33
LogP ≤ 56.61
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 tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+)?
The IUPAC name of tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+) (CID 87586739) is tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+).
What is the SMILES notation for tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+)?
The canonical SMILES for tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+) is CC(C)(C)[NH-].C[CH-]c1ccccc1C1=C(C)C(C)=C(C)C1.[Ti+2].
What is the InChIKey of tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+)?
The InChIKey is CBJUAISFTIRZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19.C4H10N.Ti/c1-5-14-8-6-7-9-15(14)16-10-11(2)12(3)13(16)4;1-4(2,3)5;/h5-9H,10H2,1-4H3;5H,1-3H3;/q2*-1;+2.
What are the key properties of tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+)?
tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+) has a molecular weight of 331.33 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanide;1-ethyl-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+) is sourced from PubChem (CID 87586739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).