cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride

C21H19Cl2PTi — CID 87829431

IUPACcyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride
SMILESCc1[cH-]c2ccccc2c1Pc1ccccc1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C16H14P.C5H5.2ClH.Ti/c1-12-11-13-7-5-6-10-15(13)16(12)17-14-8-3-2-4-9-14;1-2-4-5-3-1;;;/h2-11,17H,1H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyAUCVSPPZUHOXLD-UHFFFAOYSA-L
MW421.13 g/mol
LogP-1.19
Rot. Bonds2

About cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride

cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride (PubChem CID 87829431) has the molecular formula C21H19Cl2PTi and a molecular weight of 421.13 g/mol. Its IUPAC name is cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride
PubChem CID87829431
Molecular FormulaC21H19Cl2PTi
Molecular Weight421.13 g/mol
Exact Mass420.01
IUPAC Namecyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride
SMILESCc1[cH-]c2ccccc2c1Pc1ccccc1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C16H14P.C5H5.2ClH.Ti/c1-12-11-13-7-5-6-10-15(13)16(12)17-14-8-3-2-4-9-14;1-2-4-5-3-1;;;/h2-11,17H,1H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyAUCVSPPZUHOXLD-UHFFFAOYSA-L
XLogP-1.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.13
LogP ≤ 5-1.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(2+)
CID 87830483
cyclopenta-1,3-diene;9H-fluoren-9-ide;titanium(4+);dichloride
CID 87101437
cyclopenta-1,3-diene;9H-fluoren-9-ide;propane;zirconium(2+);dichloride
CID 86749727
cyclopenta-1,3-diene;9H-fluoren-9-ide;methylidenezirconium(2+);dichloride
CID 87327978
cyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenehafnium(2+);dichloride
CID 87337244
cyclopenta-1,3-diene;9H-fluoren-9-ide;propane;titanium(3+)
CID 173221097
aniline;cyclopenta-1,3-diene;9H-fluoren-9-ide;hafnium(4+);dichloride
CID 22461419
1,9-dihydrofluoren-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride
CID 87829272
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370
CID 173031425
CID 173031425
1H-inden-1-ide;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;zirconium(2+)
CID 87828894
cyclopenta-1,3-diene;9H-fluoren-9-ide;hydride;methylidenehafnium(2+)
CID 173138185

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride (CID 87829431) is cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride is Cc1[cH-]c2ccccc2c1Pc1ccccc1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride?
The InChIKey is AUCVSPPZUHOXLD-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14P.C5H5.2ClH.Ti/c1-12-11-13-7-5-6-10-15(13)16(12)17-14-8-3-2-4-9-14;1-2-4-5-3-1;;;/h2-11,17H,1H3;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride?
cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride has a molecular weight of 421.13 g/mol, XLogP of -1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;(2-methyl-3H-inden-3-id-1-yl)-phenylphosphane;titanium(4+);dichloride is sourced from PubChem (CID 87829431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).