bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride

C38H32Cl2N2Ti — CID 87862979

IUPACbis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride
SMILESCc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C19H16N.2ClH.Ti/c2*1-13-14(2)20(19-10-6-5-9-18(13)19)17-11-15-7-3-4-8-16(15)12-17;;;/h2*3-12H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyDFQCDLPGQURENA-UHFFFAOYSA-L
MW635.46 g/mol
LogP4.24
Rot. Bonds2

About bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride

bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride (PubChem CID 87862979) has the molecular formula C38H32Cl2N2Ti and a molecular weight of 635.46 g/mol. Its IUPAC name is bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride
PubChem CID87862979
Molecular FormulaC38H32Cl2N2Ti
Molecular Weight635.46 g/mol
Exact Mass634.14
IUPAC Namebis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride
SMILESCc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C19H16N.2ClH.Ti/c2*1-13-14(2)20(19-10-6-5-9-18(13)19)17-11-15-7-3-4-8-16(15)12-17;;;/h2*3-12H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyDFQCDLPGQURENA-UHFFFAOYSA-L
XLogP4.24
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride?
The IUPAC name of bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride (CID 87862979) is bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride.
What is the SMILES notation for bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride?
The canonical SMILES for bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride is Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride?
The InChIKey is DFQCDLPGQURENA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H16N.2ClH.Ti/c2*1-13-14(2)20(19-10-6-5-9-18(13)19)17-11-15-7-3-4-8-16(15)12-17;;;/h2*3-12H,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride?
bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride has a molecular weight of 635.46 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride is sourced from PubChem (CID 87862979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).