bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+)

C21H26Cl2Ti — CID 151071578

IUPACbis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+)
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.CC(=[Ti+2])C(Cl)Cl
InChIInChI=1S/2C9H11.C3H4Cl2.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;1-2-3(4)5;/h2*1-2,4,6,9H,3,5,7H2;3H,1H3;/q2*-1;;+2
InChIKeyRJDYCFLGBIMVSJ-UHFFFAOYSA-N
MW397.21 g/mol
LogP6.50
Rot. Bonds1

About bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+)

bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+) (PubChem CID 151071578) has the molecular formula C21H26Cl2Ti and a molecular weight of 397.21 g/mol. Its IUPAC name is bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+).

Molecular Properties

Compound Namebis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+)
PubChem CID151071578
Molecular FormulaC21H26Cl2Ti
Molecular Weight397.21 g/mol
Exact Mass396.09
IUPAC Namebis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+)
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.CC(=[Ti+2])C(Cl)Cl
InChIInChI=1S/2C9H11.C3H4Cl2.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;1-2-3(4)5;/h2*1-2,4,6,9H,3,5,7H2;3H,1H3;/q2*-1;;+2
InChIKeyRJDYCFLGBIMVSJ-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.21
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);zirconium(4+);dibromide
CID 159694847
zinc;2,3,3a,4-tetrahydro-1H-inden-1-ide;dichloride
CID 172750129
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);carbanide;silylidenezirconium
CID 173216117
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);ethane;silylidenetitanium;dihydrochloride
CID 173213166
CID 172847750
CID 172847750
2,3,3a,4-tetrahydro-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;titanium(2+)
CID 151210146
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);4-phenylbuta-1,3-dienylbenzene;zirconium(2+)
CID 174403588
CID 172710526
CID 172710526
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);benzene;carbanide;germylidenezirconium;dihydrochloride
CID 173283505
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);bis(dichlorozirconium(2+));ethene;bis(1H-inden-1-ide)
CID 158410981
CID 172999118
CID 172999118
2,3,3a,4-tetrahydro-1H-inden-1-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;zirconium(4+);dichloride
CID 87829048

Frequently Asked Questions

What is the IUPAC name of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+)?
The IUPAC name of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+) (CID 151071578) is bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+).
What is the SMILES notation for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+)?
The canonical SMILES for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+) is C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.CC(=[Ti+2])C(Cl)Cl.
What is the InChIKey of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+)?
The InChIKey is RJDYCFLGBIMVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11.C3H4Cl2.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;1-2-3(4)5;/h2*1-2,4,6,9H,3,5,7H2;3H,1H3;/q2*-1;;+2.
What are the key properties of bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+)?
bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+) has a molecular weight of 397.21 g/mol, XLogP of 6.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,3a,4-tetrahydro-1H-inden-1-ide);1,1-dichloropropan-2-ylidenetitanium(2+) is sourced from PubChem (CID 151071578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).