bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+))

C48H46F22N8Ti2 — CID 139156698

About bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+))

bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+)) (PubChem CID 139156698) has the molecular formula C48H46F22N8Ti2 and a molecular weight of 1248.64 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+)).

Molecular Properties

• Compound Name: bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+))
• PubChem CID: 139156698
• Molecular Formula: C48H46F22N8Ti2
• Molecular Weight: 1248.64 g/mol
• Exact Mass: 1248.25
• IUPAC Name: bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+))
• SMILES: C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.Fc1c(F)c(F)c(-c2c[n-]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c(F)c1F.Fc1c(F)c(F)c(-c2c[n-]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c(F)c1F.[Ti+4].[Ti+4]
• InChI: InChI=1S/2C18H5F11N.6C2H6N.2Ti/c2*19-12-11(13(20)15(22)16(23)14(12)21)7-3-10(30-5-7)6-1-8(17(24,25)26)4-9(2-6)18(27,28)29;6*1-3-2;;/h2*1-5H;6*1-2H3;;/q8*-1;2*+4
• InChIKey: FEFVEQSWQHEOAC-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 112.80 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.64
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+))?

The IUPAC name of bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+)) (CID 139156698) is bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+)).

What is the SMILES notation for bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+))?

The canonical SMILES for bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+)) is C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.C[N-]C.Fc1c(F)c(F)c(-c2c[n-]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c(F)c1F.Fc1c(F)c(F)c(-c2c[n-]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c(F)c1F.[Ti+4].[Ti+4].

What is the InChIKey of bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+))?

The InChIKey is FEFVEQSWQHEOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H5F11N.6C2H6N.2Ti/c2*19-12-11(13(20)15(22)16(23)14(12)21)7-3-10(30-5-7)6-1-8(17(24,25)26)4-9(2-6)18(27,28)29;6*1-3-2;;/h2*1-5H;6*1-2H3;;/q8*-1;2*+4.

What are the key properties of bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+))?

bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+)) has a molecular weight of 1248.64 g/mol, XLogP of 17.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3,5-bis(trifluoromethyl)phenyl]-4-(2,3,4,5,6-pentafluorophenyl)pyrrol-1-ide);hexakis(dimethylazanide);bis(titanium(4+)) is sourced from PubChem (CID 139156698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).