thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide

C45H10BF30N6Tl — CID 139137022

About thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide

thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide (PubChem CID 139137022) has the molecular formula C45H10BF30N6Tl and a molecular weight of 1419.75 g/mol. Its IUPAC name is thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide.

Molecular Properties

• Compound Name: thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide
• PubChem CID: 139137022
• Molecular Formula: C45H10BF30N6Tl
• Molecular Weight: 1419.75 g/mol
• Exact Mass: 1420.03
• IUPAC Name: thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide
• SMILES: Fc1c(F)c(F)c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2[BH-](n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c32)c1F.[Tl+]
• InChI: InChI=1S/C45H10BF30N6.Tl/c47-22-19-34(10-1-13(40(59,60)61)7-14(2-10)41(62,63)64)77-80(37(19)31(56)28(53)25(22)50)46(81-38-20(23(48)26(51)29(54)32(38)57)35(78-81)11-3-15(42(65,66)67)8-16(4-11)43(68,69)70)82-39-21(24(49)27(52)30(55)33(39)58)36(79-82)12-5-17(44(71,72)73)9-18(6-12)45(74,75)76;/h1-9,46H;/q-1;+1
• InChIKey: XMTAXUGVKMVJPF-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1419.75
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?

The IUPAC name of thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide (CID 139137022) is thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide.

What is the SMILES notation for thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?

The canonical SMILES for thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide is Fc1c(F)c(F)c2c(c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2[BH-](n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c32)n2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c32)c1F.[Tl+].

What is the InChIKey of thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?

The InChIKey is XMTAXUGVKMVJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H10BF30N6.Tl/c47-22-19-34(10-1-13(40(59,60)61)7-14(2-10)41(62,63)64)77-80(37(19)31(56)28(53)25(22)50)46(81-38-20(23(48)26(51)29(54)32(38)57)35(78-81)11-3-15(42(65,66)67)8-16(4-11)43(68,69)70)82-39-21(24(49)27(52)30(55)33(39)58)36(79-82)12-5-17(44(71,72)73)9-18(6-12)45(74,75)76;/h1-9,46H;/q-1;+1.

What are the key properties of thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide?

thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide has a molecular weight of 1419.75 g/mol, XLogP of 15.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide is sourced from PubChem (CID 139137022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).