tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+)

C31H32O2Ti — CID 177399157

IUPACtert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+)
SMILESCC(C)(C)OC(=O)[CH-]C/C(=[C-]/c1ccccc1)c1ccccc1.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C21H22O2.2C5H5.Ti/c1-21(2,3)23-20(22)15-14-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;2*1-2-4-5-3-1;/h4-13,15H,14H2,1-3H3;2*1-5H;/q-2;2*-1;+4
InChIKeyIXQJDOCMSJNKCW-UHFFFAOYSA-N
MW484.46 g/mol
LogP7.67
Rot. Bonds5

About tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+)

tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+) (PubChem CID 177399157) has the molecular formula C31H32O2Ti and a molecular weight of 484.46 g/mol. Its IUPAC name is tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+).

Molecular Properties

Compound Nametert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+)
PubChem CID177399157
Molecular FormulaC31H32O2Ti
Molecular Weight484.46 g/mol
Exact Mass484.19
IUPAC Nametert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+)
SMILESCC(C)(C)OC(=O)[CH-]C/C(=[C-]/c1ccccc1)c1ccccc1.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C21H22O2.2C5H5.Ti/c1-21(2,3)23-20(22)15-14-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;2*1-2-4-5-3-1;/h4-13,15H,14H2,1-3H3;2*1-5H;/q-2;2*-1;+4
InChIKeyIXQJDOCMSJNKCW-UHFFFAOYSA-N
XLogP7.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+)?
The IUPAC name of tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+) (CID 177399157) is tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+).
What is the SMILES notation for tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+)?
The canonical SMILES for tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+) is CC(C)(C)OC(=O)[CH-]C/C(=[C-]/c1ccccc1)c1ccccc1.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+)?
The InChIKey is IXQJDOCMSJNKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2.2C5H5.Ti/c1-21(2,3)23-20(22)15-14-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;2*1-2-4-5-3-1;/h4-13,15H,14H2,1-3H3;2*1-5H;/q-2;2*-1;+4.
What are the key properties of tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+)?
tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+) has a molecular weight of 484.46 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-diphenylpent-4-enoate;bis(cyclopenta-1,3-diene);titanium(4+) is sourced from PubChem (CID 177399157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).