bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)

C26H34Ti+2 — CID 23231490

IUPACbis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)
SMILESC1CCCC1.C1CCCC1.[CH2-]C/C(=[C-]/c1ccccc1)c1ccccc1.[Ti+4]
InChIInChI=1S/C16H14.2C5H10.Ti/c1-2-15(16-11-7-4-8-12-16)13-14-9-5-3-6-10-14;2*1-2-4-5-3-1;/h3-12H,1-2H2;2*1-5H2;/q-2;;;+4
InChIKeyZNKMKFVNXBRMSL-UHFFFAOYSA-N
MW394.42 g/mol
LogP8.04
Rot. Bonds3

About bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)

bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+) (PubChem CID 23231490) has the molecular formula C26H34Ti+2 and a molecular weight of 394.42 g/mol. Its IUPAC name is bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+).

Molecular Properties

Compound Namebis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)
PubChem CID23231490
Molecular FormulaC26H34Ti+2
Molecular Weight394.42 g/mol
Exact Mass394.21
IUPAC Namebis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)
SMILESC1CCCC1.C1CCCC1.[CH2-]C/C(=[C-]/c1ccccc1)c1ccccc1.[Ti+4]
InChIInChI=1S/C16H14.2C5H10.Ti/c1-2-15(16-11-7-4-8-12-16)13-14-9-5-3-6-10-14;2*1-2-4-5-3-1;/h3-12H,1-2H2;2*1-5H2;/q-2;;;+4
InChIKeyZNKMKFVNXBRMSL-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)?
The IUPAC name of bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+) (CID 23231490) is bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+).
What is the SMILES notation for bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)?
The canonical SMILES for bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+) is C1CCCC1.C1CCCC1.[CH2-]C/C(=[C-]/c1ccccc1)c1ccccc1.[Ti+4].
What is the InChIKey of bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)?
The InChIKey is ZNKMKFVNXBRMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.2C5H10.Ti/c1-2-15(16-11-7-4-8-12-16)13-14-9-5-3-6-10-14;2*1-2-4-5-3-1;/h3-12H,1-2H2;2*1-5H2;/q-2;;;+4.
What are the key properties of bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+)?
bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+) has a molecular weight of 394.42 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentane);1-phenylbut-1-en-2-ylbenzene;titanium(4+) is sourced from PubChem (CID 23231490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).