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

C48H46Cl2O2Ti — CID 18420976

IUPACbis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride
SMILESCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C24H23O.2ClH.Ti/c2*1-16-8-13-23(25-16)19-14-18-6-5-7-21(22(18)15-19)17-9-11-20(12-10-17)24(2,3)4;;;/h2*5-15H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyPZZSCIDSJLFPMX-UHFFFAOYSA-L
MW773.67 g/mol
LogP8.19
Rot. Bonds4

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

bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride (PubChem CID 18420976) has the molecular formula C48H46Cl2O2Ti and a molecular weight of 773.67 g/mol. Its IUPAC name is bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride
PubChem CID18420976
Molecular FormulaC48H46Cl2O2Ti
Molecular Weight773.67 g/mol
Exact Mass772.24
IUPAC Namebis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride
SMILESCc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C24H23O.2ClH.Ti/c2*1-16-8-13-23(25-16)19-14-18-6-5-7-21(22(18)15-19)17-9-11-20(12-10-17)24(2,3)4;;;/h2*5-15H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyPZZSCIDSJLFPMX-UHFFFAOYSA-L
XLogP8.19
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.67
LogP ≤ 58.19
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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Related Compounds

bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-propylfuran);titanium(4+);dichloride
CID 18420692
dimethylsilylidenehafnium(2+);bis(2-methyl-5-[4-(4-propan-2-ylphenyl)-1H-inden-1-id-2-yl]furan);dihydrochloride
CID 90370159
bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylthiophene);hafnium(4+);dichloride
CID 18420823
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
dichlorozirconium(2+);2-methyl-5-(5-methyl-4-phenyl-1H-inden-1-id-2-yl)furan;2-methyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan
CID 175193982
bis(2-phenyl-5-(4-phenyl-1H-inden-1-id-2-yl)furan);zirconium(4+);dichloride
CID 18420842
bis(2-[4-(4-tert-butylphenyl)-5,6-dimethyl-1H-inden-1-id-2-yl]-5-methylfuran);siletan-1-ylidenezirconium(2+);dichloride
CID 175841604
bis(2-[4-(4-butan-2-ylphenyl)-1H-inden-1-id-2-yl]-5-ethylfuran);zirconium(4+);dichloride
CID 18420737
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
bis(4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dichloro(propan-2-ylidene)zirconium
CID 173212904
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87996535
bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 157343952

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride?
The IUPAC name of bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride (CID 18420976) is bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride.
What is the SMILES notation for bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride?
The canonical SMILES for bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride is Cc1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)o1.Cc1ccc(-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-methylfuran);titanium(4+);dichloride?
The InChIKey is PZZSCIDSJLFPMX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H23O.2ClH.Ti/c2*1-16-8-13-23(25-16)19-14-18-6-5-7-21(22(18)15-19)17-9-11-20(12-10-17)24(2,3)4;;;/h2*5-15H,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-methylfuran);titanium(4+);dichloride?
bis(2-[4-(4-tert-butylphenyl)-1H-inden-1-id-2-yl]-5-methylfuran);titanium(4+);dichloride has a molecular weight of 773.67 g/mol, XLogP of 8.19, 4 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-methylfuran);titanium(4+);dichloride is sourced from PubChem (CID 18420976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).