bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride

C48H46Cl2S2Ti — CID 18420803

About bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride

bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride (PubChem CID 18420803) has the molecular formula C48H46Cl2S2Ti and a molecular weight of 805.80 g/mol. Its IUPAC name is bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride.

Molecular Properties

• Compound Name: bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride
• PubChem CID: 18420803
• Molecular Formula: C48H46Cl2S2Ti
• Molecular Weight: 805.80 g/mol
• Exact Mass: 804.19
• IUPAC Name: bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride
• SMILES: Cc1ccc(C2[C-]=Cc3c(-c4ccc(C(C)(C)C)cc4)cccc32)s1.Cc1ccc(C2[C-]=Cc3c(-c4ccc(C(C)(C)C)cc4)cccc32)s1.[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/2C24H23S.2ClH.Ti/c2*1-16-8-15-23(25-16)22-14-13-21-19(6-5-7-20(21)22)17-9-11-18(12-10-17)24(2,3)4;;;/h2*5-13,15,22H,1-4H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: NMFPBZXWASEJFE-UHFFFAOYSA-L
• XLogP: 7.97
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.80
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride?

The IUPAC name of bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride (CID 18420803) is bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride.

What is the SMILES notation for bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride?

The canonical SMILES for bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride is Cc1ccc(C2[C-]=Cc3c(-c4ccc(C(C)(C)C)cc4)cccc32)s1.Cc1ccc(C2[C-]=Cc3c(-c4ccc(C(C)(C)C)cc4)cccc32)s1.[Cl-].[Cl-].[Ti+4].

What is the InChIKey of bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride?

The InChIKey is NMFPBZXWASEJFE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H23S.2ClH.Ti/c2*1-16-8-15-23(25-16)22-14-13-21-19(6-5-7-20(21)22)17-9-11-18(12-10-17)24(2,3)4;;;/h2*5-13,15,22H,1-4H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride?

bis(2-[4-(4-tert-butylphenyl)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride has a molecular weight of 805.80 g/mol, XLogP of 7.97, 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)-1,2-dihydroinden-2-id-1-yl]-5-methylthiophene);titanium(4+);dichloride is sourced from PubChem (CID 18420803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).