5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride

C27H39Cl2PTi — CID 157186967

IUPAC5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
SMILESCCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCCC[c-]1cccc1C.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C17H24P.C10H15.2ClH.Ti/c1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;1-3-4-7-10-8-5-6-9(10)2;;;/h7-14H,5-6H2,1-4H3;5-6,8H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyGIYKCVIWVBWECQ-UHFFFAOYSA-L
MW513.36 g/mol
LogP2.32
Rot. Bonds8

About 5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride

5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride (PubChem CID 157186967) has the molecular formula C27H39Cl2PTi and a molecular weight of 513.36 g/mol. Its IUPAC name is 5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride.

Molecular Properties

Compound Name5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
PubChem CID157186967
Molecular FormulaC27H39Cl2PTi
Molecular Weight513.36 g/mol
Exact Mass512.16
IUPAC Name5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
SMILESCCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCCC[c-]1cccc1C.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C17H24P.C10H15.2ClH.Ti/c1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;1-3-4-7-10-8-5-6-9(10)2;;;/h7-14H,5-6H2,1-4H3;5-6,8H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyGIYKCVIWVBWECQ-UHFFFAOYSA-L
XLogP2.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.36
LogP ≤ 52.32
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

5-butyl-1-methylcyclopenta-1,3-diene;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);dichloride
CID 159337027
5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl(dimethyl)phosphane;dichloride
CID 157398580
di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
CID 87828912
di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;ditert-butyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
CID 87829053
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1H-inden-1-id-2-yl(dimethyl)phosphane);bis(zirconium(2+));dichloride
CID 21096067
di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride
CID 87828526
di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;hafnium(4+);1H-inden-1-id-2-yl-bis(2-methylpropyl)phosphane;dichloride
CID 21096353
5-butyl-1-methylcyclopenta-1,3-diene;hafnium(4+);1H-inden-1-id-2-yl-(2-methylphenyl)phosphane;dichloride
CID 159371146
bis(1H-inden-1-id-2-yl-di(propan-2-yl)phosphane);titanium(4+);dichloride
CID 21096564
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(4,7-dimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 21096367
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 21096379
bis(dibutyl(1H-inden-1-id-2-yl)phosphane);titanium(2+)
CID 21096598

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?
The IUPAC name of 5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride (CID 157186967) is 5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride.
What is the SMILES notation for 5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?
The canonical SMILES for 5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride is CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCCC[c-]1cccc1C.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?
The InChIKey is GIYKCVIWVBWECQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24P.C10H15.2ClH.Ti/c1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;1-3-4-7-10-8-5-6-9(10)2;;;/h7-14H,5-6H2,1-4H3;5-6,8H,3-4,7H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?
5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride has a molecular weight of 513.36 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-methylcyclopenta-1,3-diene;di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride is sourced from PubChem (CID 157186967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).