bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+)

C26H28Ti — CID 141013113

IUPACbis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+)
SMILESCCc1cc[c-]cc1.CCc1cc[c-]cc1.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C8H9.2C5H5.Ti/c2*1-2-8-6-4-3-5-7-8;2*1-2-4-5-3-1;/h2*4-7H,2H2,1H3;2*1-5H;/q4*-1;+4
InChIKeyHTJTVJHXVNPCFE-UHFFFAOYSA-N
MW388.38 g/mol
LogP6.91
Rot. Bonds2

About bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+)

bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+) (PubChem CID 141013113) has the molecular formula C26H28Ti and a molecular weight of 388.38 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+)
PubChem CID141013113
Molecular FormulaC26H28Ti
Molecular Weight388.38 g/mol
Exact Mass388.17
IUPAC Namebis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+)
SMILESCCc1cc[c-]cc1.CCc1cc[c-]cc1.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C8H9.2C5H5.Ti/c2*1-2-8-6-4-3-5-7-8;2*1-2-4-5-3-1;/h2*4-7H,2H2,1H3;2*1-5H;/q4*-1;+4
InChIKeyHTJTVJHXVNPCFE-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 56.91
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

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CID 140983733
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CID 163515743
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CID 624342
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CID 90861705
1-ethyl-3-(phenylmethyl)benzene;methylbenzene;yttrium
CID 59010786
benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)
CID 141003977
alumane;1,4-diethylbenzene
CID 174296012
1,4-diethylbenzene;ethane
CID 91207141
ethane;ethylbenzene;4-phenylpiperidine;yttrium
CID 161267029

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+) (CID 141013113) is bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+) is CCc1cc[c-]cc1.CCc1cc[c-]cc1.[Ti+4].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+)?
The InChIKey is HTJTVJHXVNPCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9.2C5H5.Ti/c2*1-2-8-6-4-3-5-7-8;2*1-2-4-5-3-1;/h2*4-7H,2H2,1H3;2*1-5H;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+)?
bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+) has a molecular weight of 388.38 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);ethylbenzene;titanium(4+) is sourced from PubChem (CID 141013113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).