2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride

C20H23F2PTi — CID 21096147

IUPAC2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride
SMILESC1=CC2[CH-]CCC2C=C1.CP(C)c1cc2ccccc2[cH-]1.[F-].[F-].[Ti+4]
InChIInChI=1S/C11H12P.C9H11.2FH.Ti/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-2-5-9-7-3-6-8(9)4-1;;;/h3-8H,1-2H3;1-2,4-6,8-9H,3,7H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyQYMMRMVLELLLKQ-UHFFFAOYSA-L
MW380.24 g/mol
LogP-0.73
Rot. Bonds1

About 2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride

2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride (PubChem CID 21096147) has the molecular formula C20H23F2PTi and a molecular weight of 380.24 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride
PubChem CID21096147
Molecular FormulaC20H23F2PTi
Molecular Weight380.24 g/mol
Exact Mass380.10
IUPAC Name2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride
SMILESC1=CC2[CH-]CCC2C=C1.CP(C)c1cc2ccccc2[cH-]1.[F-].[F-].[Ti+4]
InChIInChI=1S/C11H12P.C9H11.2FH.Ti/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-2-5-9-7-3-6-8(9)4-1;;;/h3-8H,1-2H3;1-2,4-6,8-9H,3,7H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyQYMMRMVLELLLKQ-UHFFFAOYSA-L
XLogP-0.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 5-0.73
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

Bisindenyltitanium dichloride
CID 202571
Biindane
CID 12776678
2,2'-Biindanyl
CID 142337
Bi-indanylidene
CID 615995
trans-1,1'-Bibenzoindanylidene
CID 5376740
1-(1-Indanyliden)indan
CID 5323576
2-(2,3-Dihydroinden-1-ylidene)-1,3-dihydroindene
CID 12024457
2-(1,3-Dihydro-2H-inden-2-ylidene)-2,3-dihydro-1H-indene
CID 21582532
Diindenyltitanium dichloride
CID 6711659
Bis(indenyl)magnesium
CID 13510698
Bis(indenyl)cobalt
CID 15328664
Bis(indenyl)ruthenium
CID 15775930

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride?
The IUPAC name of 2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride (CID 21096147) is 2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride is C1=CC2[CH-]CCC2C=C1.CP(C)c1cc2ccccc2[cH-]1.[F-].[F-].[Ti+4].
What is the InChIKey of 2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride?
The InChIKey is QYMMRMVLELLLKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H12P.C9H11.2FH.Ti/c1-12(2)11-7-9-5-3-4-6-10(9)8-11;1-2-5-9-7-3-6-8(9)4-1;;;/h3-8H,1-2H3;1-2,4-6,8-9H,3,7H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride?
2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride has a molecular weight of 380.24 g/mol, XLogP of -0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1H-inden-3-ide;1H-inden-1-id-2-yl(dimethyl)phosphane;titanium(4+);difluoride is sourced from PubChem (CID 21096147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).