bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride

C42H28Cl2P2Ti — CID 87862783

IUPACbis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-p3c4ccccc4c4ccccc43)cc2c1.c1ccc2[cH-]c(-p3c4ccccc4c4ccccc43)cc2c1
InChIInChI=1S/2C21H14P.2ClH.Ti/c2*1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;;;/h2*1-14H;2*1H;/q2*-1;;;+4/p-2
InChIKeyCOASMPWHGSGQLQ-UHFFFAOYSA-L
MW713.41 g/mol
LogP7.69
Rot. Bonds2

About bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride

bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride (PubChem CID 87862783) has the molecular formula C42H28Cl2P2Ti and a molecular weight of 713.41 g/mol. Its IUPAC name is bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride
PubChem CID87862783
Molecular FormulaC42H28Cl2P2Ti
Molecular Weight713.41 g/mol
Exact Mass712.05
IUPAC Namebis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-p3c4ccccc4c4ccccc43)cc2c1.c1ccc2[cH-]c(-p3c4ccccc4c4ccccc43)cc2c1
InChIInChI=1S/2C21H14P.2ClH.Ti/c2*1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;;;/h2*1-14H;2*1H;/q2*-1;;;+4/p-2
InChIKeyCOASMPWHGSGQLQ-UHFFFAOYSA-L
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.41
LogP ≤ 57.69
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(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride?
The IUPAC name of bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride (CID 87862783) is bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride.
What is the SMILES notation for bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride?
The canonical SMILES for bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride is [Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-p3c4ccccc4c4ccccc43)cc2c1.c1ccc2[cH-]c(-p3c4ccccc4c4ccccc43)cc2c1.
What is the InChIKey of bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride?
The InChIKey is COASMPWHGSGQLQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H14P.2ClH.Ti/c2*1-2-8-16-14-17(13-15(16)7-1)22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22;;;/h2*1-14H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride?
bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride has a molecular weight of 713.41 g/mol, XLogP of 7.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(1H-inden-1-id-2-yl)benzo[b]phosphindole);titanium(4+);dichloride is sourced from PubChem (CID 87862783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).