bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)

C18H28Ti — CID 22023571

IUPACbis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[H-].[H-].[Ti+4]
InChIInChI=1S/2C9H13.Ti.2H/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;;;/q2*-1;+4;2*-1
InChIKeyBMIFEDLFQRQHOY-UHFFFAOYSA-N
MW292.29 g/mol
LogP5.95
Rot. Bonds6

About bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)

bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+) (PubChem CID 22023571) has the molecular formula C18H28Ti and a molecular weight of 292.29 g/mol. Its IUPAC name is bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+).

Molecular Properties

Compound Namebis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)
PubChem CID22023571
Molecular FormulaC18H28Ti
Molecular Weight292.29 g/mol
Exact Mass292.17
IUPAC Namebis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)
SMILESCCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[H-].[H-].[Ti+4]
InChIInChI=1S/2C9H13.Ti.2H/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;;;/q2*-1;+4;2*-1
InChIKeyBMIFEDLFQRQHOY-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.29
LogP ≤ 55.95
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

bis(2-butylcyclopenta-1,3-diene);titanium(4+);dichloride
CID 53471296
2-butylcyclopenta-1,3-diene;hafnium;dibromide
CID 174700616
bis(2-butylcyclopenta-1,3-diene);hafnium(4+);difluoride
CID 22323867
2-butylcyclopenta-1,3-diene;titanium(3+);dichloride
CID 87550907
bis(2-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dihydrochloride
CID 87997533
sodium 2-pentylcyclopenta-1,3-diene
CID 173389427
manganese;2-pentylcyclopenta-1,3-diene
CID 174921079
CID 172996603
CID 172996603
tetrakis(2-pentylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 22311232
bis(2-heptylcyclopenta-1,3-diene);iron(2+)
CID 20531351
hafnium(4+);bis(2-pentylcyclopenta-1,3-diene);dichloride
CID 22325444
bis(2-butylcyclopenta-1,3-diene);propan-2-ylidenehafnium(2+);dichloride
CID 88592709

Frequently Asked Questions

What is the IUPAC name of bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)?
The IUPAC name of bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+) (CID 22023571) is bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+).
What is the SMILES notation for bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)?
The canonical SMILES for bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+) is CCCCC1=[C-]CC=C1.CCCCC1=[C-]CC=C1.[H-].[H-].[Ti+4].
What is the InChIKey of bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)?
The InChIKey is BMIFEDLFQRQHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.Ti.2H/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;;;/q2*-1;+4;2*-1.
What are the key properties of bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+)?
bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+) has a molecular weight of 292.29 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butylcyclopenta-1,3-diene);hydride;titanium(4+) is sourced from PubChem (CID 22023571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).