bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride

C52H54Cl2O2Ti — CID 18420692

IUPACbis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride
SMILESCCCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.CCCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C26H27O.2ClH.Ti/c2*1-5-7-22-14-15-25(27-22)20-16-19-8-6-9-23(24(19)17-20)18-10-12-21(13-11-18)26(2,3)4;;;/h2*6,8-17H,5,7H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXVJWYQFGSJGCOE-UHFFFAOYSA-L
MW829.77 g/mol
LogP9.48
Rot. Bonds8

About bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride

bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride (PubChem CID 18420692) has the molecular formula C52H54Cl2O2Ti and a molecular weight of 829.77 g/mol. Its IUPAC name is bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride
PubChem CID18420692
Molecular FormulaC52H54Cl2O2Ti
Molecular Weight829.77 g/mol
Exact Mass828.30
IUPAC Namebis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride
SMILESCCCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.CCCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C26H27O.2ClH.Ti/c2*1-5-7-22-14-15-25(27-22)20-16-19-8-6-9-23(24(19)17-20)18-10-12-21(13-11-18)26(2,3)4;;;/h2*6,8-17H,5,7H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXVJWYQFGSJGCOE-UHFFFAOYSA-L
XLogP9.48
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.77
LogP ≤ 59.48
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(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride?
The IUPAC name of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride (CID 18420692) is bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride.
What is the SMILES notation for bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride?
The canonical SMILES for bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride is CCCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.CCCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.[Cl-].[Cl-].[Ti+4].
What is the InChIKey of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride?
The InChIKey is XVJWYQFGSJGCOE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H27O.2ClH.Ti/c2*1-5-7-22-14-15-25(27-22)20-16-19-8-6-9-23(24(19)17-20)18-10-12-21(13-11-18)26(2,3)4;;;/h2*6,8-17H,5,7H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride?
bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride has a molecular weight of 829.77 g/mol, XLogP of 9.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride is sourced from PubChem (CID 18420692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).