bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride

C40H32Cl2P2Ti — CID 87863423

IUPACbis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCC4)cc2c1.c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCC4)cc2c1
InChIInChI=1S/2C20H16P.2ClH.Ti/c2*1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;;;/h2*1-4,6-8,10,12-13H,5,9,11H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyJYKCGBGJTHNFFV-UHFFFAOYSA-L
MW693.42 g/mol
LogP6.36
Rot. Bonds2

About bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride

bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride (PubChem CID 87863423) has the molecular formula C40H32Cl2P2Ti and a molecular weight of 693.42 g/mol. Its IUPAC name is bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride
PubChem CID87863423
Molecular FormulaC40H32Cl2P2Ti
Molecular Weight693.42 g/mol
Exact Mass692.08
IUPAC Namebis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCC4)cc2c1.c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCC4)cc2c1
InChIInChI=1S/2C20H16P.2ClH.Ti/c2*1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;;;/h2*1-4,6-8,10,12-13H,5,9,11H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyJYKCGBGJTHNFFV-UHFFFAOYSA-L
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.42
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride?
The IUPAC name of bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride (CID 87863423) is bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride.
What is the SMILES notation for bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride?
The canonical SMILES for bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride is [Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCC4)cc2c1.c1ccc2[cH-]c(-p3c4c(c5ccccc53)CCC4)cc2c1.
What is the InChIKey of bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride?
The InChIKey is JYKCGBGJTHNFFV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H16P.2ClH.Ti/c2*1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;;;/h2*1-4,6-8,10,12-13H,5,9,11H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride?
bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride has a molecular weight of 693.42 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]phosphindole);titanium(4+);dichloride is sourced from PubChem (CID 87863423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).