tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride

C52H36Cl2S4Ti2-2 — CID 18008380

IUPACtetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride
SMILES[Cl-].[Cl-].[Ti+2].[Ti+2].c1csc(-c2cc3ccccc3[cH-]2)c1.c1csc(-c2cc3ccccc3[cH-]2)c1.c1csc(-c2cc3ccccc3[cH-]2)c1.c1csc(-c2cc3ccccc3[cH-]2)c1
InChIInChI=1S/4C13H9S.2ClH.2Ti/c4*1-2-5-11-9-12(8-10(11)4-1)13-6-3-7-14-13;;;;/h4*1-9H;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyOHLVOWAPWSNDPM-UHFFFAOYSA-L
MW955.77 g/mol
LogP11.15
Rot. Bonds4

About tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride

tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride (PubChem CID 18008380) has the molecular formula C52H36Cl2S4Ti2-2 and a molecular weight of 955.77 g/mol. Its IUPAC name is tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride.

Molecular Properties

Compound Nametetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride
PubChem CID18008380
Molecular FormulaC52H36Cl2S4Ti2-2
Molecular Weight955.77 g/mol
Exact Mass954.00
IUPAC Nametetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride
SMILES[Cl-].[Cl-].[Ti+2].[Ti+2].c1csc(-c2cc3ccccc3[cH-]2)c1.c1csc(-c2cc3ccccc3[cH-]2)c1.c1csc(-c2cc3ccccc3[cH-]2)c1.c1csc(-c2cc3ccccc3[cH-]2)c1
InChIInChI=1S/4C13H9S.2ClH.2Ti/c4*1-2-5-11-9-12(8-10(11)4-1)13-6-3-7-14-13;;;;/h4*1-9H;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyOHLVOWAPWSNDPM-UHFFFAOYSA-L
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.77
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride?
The IUPAC name of tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride (CID 18008380) is tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride.
What is the SMILES notation for tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride?
The canonical SMILES for tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride is [Cl-].[Cl-].[Ti+2].[Ti+2].c1csc(-c2cc3ccccc3[cH-]2)c1.c1csc(-c2cc3ccccc3[cH-]2)c1.c1csc(-c2cc3ccccc3[cH-]2)c1.c1csc(-c2cc3ccccc3[cH-]2)c1.
What is the InChIKey of tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride?
The InChIKey is OHLVOWAPWSNDPM-UHFFFAOYSA-L. The full InChI is InChI=1S/4C13H9S.2ClH.2Ti/c4*1-2-5-11-9-12(8-10(11)4-1)13-6-3-7-14-13;;;;/h4*1-9H;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride?
tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride has a molecular weight of 955.77 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(1H-inden-1-id-2-yl)thiophene);bis(titanium(2+));dichloride is sourced from PubChem (CID 18008380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).