1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride

C20H23Cl2NTi — CID 87500070

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

About 1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride

1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride (PubChem CID 87500070) has the molecular formula C20H23Cl2NTi and a molecular weight of 396.18 g/mol. Its IUPAC name is 1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride.

Molecular Properties

Compound Name1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride
PubChem CID87500070
Molecular FormulaC20H23Cl2NTi
Molecular Weight396.18 g/mol
Exact Mass395.07
IUPAC Name1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride
SMILESC[C-](C)c1ccccc1C1=CC=CC1.Cl.Cl.[NH-]c1ccccc1.[Ti+2]
InChIInChI=1S/C14H15.C6H6N.2ClH.Ti/c1-11(2)13-9-5-6-10-14(13)12-7-3-4-8-12;7-6-4-2-1-3-5-6;;;/h3-7,9-10H,8H2,1-2H3;1-5,7H;2*1H;/q2*-1;;;+2
InChIKeyYFRZEZXQUYULFI-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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride?
The IUPAC name of 1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride (CID 87500070) is 1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride.
What is the SMILES notation for 1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride?
The canonical SMILES for 1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride is C[C-](C)c1ccccc1C1=CC=CC1.Cl.Cl.[NH-]c1ccccc1.[Ti+2].
What is the InChIKey of 1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride?
The InChIKey is YFRZEZXQUYULFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15.C6H6N.2ClH.Ti/c1-11(2)13-9-5-6-10-14(13)12-7-3-4-8-12;7-6-4-2-1-3-5-6;;;/h3-7,9-10H,8H2,1-2H3;1-5,7H;2*1H;/q2*-1;;;+2.
What are the key properties of 1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride?
1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;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-cyclopenta-1,3-dien-1-yl-2-propan-2-ylbenzene;phenylazanide;titanium(2+);dihydrochloride is sourced from PubChem (CID 87500070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).