1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride

C31H33Cl2PTi — CID 21096015

IUPAC1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride
SMILESCC(C)P(c1cc2ccccc2[cH-]1)C(C)C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C16H13.C15H20P.2ClH.Ti/c1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h2-11H,1H3;5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJSHDIQMFRTWFIJ-UHFFFAOYSA-L
MW555.35 g/mol
LogP3.02
Rot. Bonds4

About 1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride

1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride (PubChem CID 21096015) has the molecular formula C31H33Cl2PTi and a molecular weight of 555.35 g/mol. Its IUPAC name is 1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride.

Molecular Properties

Compound Name1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride
PubChem CID21096015
Molecular FormulaC31H33Cl2PTi
Molecular Weight555.35 g/mol
Exact Mass554.12
IUPAC Name1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride
SMILESCC(C)P(c1cc2ccccc2[cH-]1)C(C)C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C16H13.C15H20P.2ClH.Ti/c1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h2-11H,1H3;5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJSHDIQMFRTWFIJ-UHFFFAOYSA-L
XLogP3.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.35
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride?
The IUPAC name of 1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride (CID 21096015) is 1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride.
What is the SMILES notation for 1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride?
The canonical SMILES for 1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride is CC(C)P(c1cc2ccccc2[cH-]1)C(C)C.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride?
The InChIKey is JSHDIQMFRTWFIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H13.C15H20P.2ClH.Ti/c1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;1-11(2)16(12(3)4)15-9-13-7-5-6-8-14(13)10-15;;;/h2-11H,1H3;5-12H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride?
1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride has a molecular weight of 555.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride is sourced from PubChem (CID 21096015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).