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

C24H24Ti — CID 174442197

IUPACbis(cyclopenta-1,3-diene);methylbenzene;titanium(4+)
SMILESCc1c[c-]ccc1.Cc1c[c-]ccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C7H7.2C5H5.Ti/c2*1-7-5-3-2-4-6-7;2*1-2-4-5-3-1;/h2*2-3,5-6H,1H3;2*1-3H,4H2;/q4*-1;+4
InChIKeyKMMHVYSFGGDDKU-UHFFFAOYSA-N
MW360.32 g/mol
LogP6.20
Rot. Bonds

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

bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+) (PubChem CID 174442197) has the molecular formula C24H24Ti and a molecular weight of 360.32 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);methylbenzene;titanium(4+)
PubChem CID174442197
Molecular FormulaC24H24Ti
Molecular Weight360.32 g/mol
Exact Mass360.14
IUPAC Namebis(cyclopenta-1,3-diene);methylbenzene;titanium(4+)
SMILESCc1c[c-]ccc1.Cc1c[c-]ccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C7H7.2C5H5.Ti/c2*1-7-5-3-2-4-6-7;2*1-2-4-5-3-1;/h2*2-3,5-6H,1H3;2*1-3H,4H2;/q4*-1;+4
InChIKeyKMMHVYSFGGDDKU-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 56.20
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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Related Compounds

methylbenzene
CID 5150539
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CID 160800494
cyclopenta-1,3-diene;1,3-dimethylbenzene-2-ide;titanium(4+);dichloride
CID 87146569
benzene;cyclopenta-1,3-diene;titanium(3+)
CID 173200897
magnesium;methanol;methylbenzene;hydrobromide
CID 173027237
benzene;cyclopenta-1,3-diene;zirconium(2+)
CID 174248756
methylbenzene;methylbenzene;rutherfordium
CID 59021339
carbanide;methylbenzene;propane;yttrium
CID 157106806
carbanide;cyclopenta-1,3-diene;iridium tetrahydride
CID 173399564
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CID 141033478

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+) (CID 174442197) is bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+) is Cc1c[c-]ccc1.Cc1c[c-]ccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+)?
The InChIKey is KMMHVYSFGGDDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7.2C5H5.Ti/c2*1-7-5-3-2-4-6-7;2*1-2-4-5-3-1;/h2*2-3,5-6H,1H3;2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+)?
bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+) has a molecular weight of 360.32 g/mol, XLogP of 6.20, 0 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);methylbenzene;titanium(4+) is sourced from PubChem (CID 174442197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).