tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide

C30H8BF15N2 — CID 139184173

IUPACtris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2cccc3ccc4cccnc4c32)c(F)c1F
InChIInChI=1S/C30H8BF15N2/c32-14-11(15(33)21(39)26(44)20(14)38)31(12-16(34)22(40)27(45)23(41)17(12)35,13-18(36)24(42)28(46)25(43)19(13)37)48-8-2-4-10-6-5-9-3-1-7-47-29(9)30(10)48/h1-8H
InChIKeyDZKQFHIAOIRRDH-UHFFFAOYSA-N
MW692.19 g/mol
LogP6.28
Rot. Bonds4

About tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide

tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide (PubChem CID 139184173) has the molecular formula C30H8BF15N2 and a molecular weight of 692.19 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide
PubChem CID139184173
Molecular FormulaC30H8BF15N2
Molecular Weight692.19 g/mol
Exact Mass692.05
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2cccc3ccc4cccnc4c32)c(F)c1F
InChIInChI=1S/C30H8BF15N2/c32-14-11(15(33)21(39)26(44)20(14)38)31(12-16(34)22(40)27(45)23(41)17(12)35,13-18(36)24(42)28(46)25(43)19(13)37)48-8-2-4-10-6-5-9-3-1-7-47-29(9)30(10)48/h1-8H
InChIKeyDZKQFHIAOIRRDH-UHFFFAOYSA-N
XLogP6.28
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.19
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide (CID 139184173) is tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2cccc3ccc4cccnc4c32)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide?
The InChIKey is DZKQFHIAOIRRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H8BF15N2/c32-14-11(15(33)21(39)26(44)20(14)38)31(12-16(34)22(40)27(45)23(41)17(12)35,13-18(36)24(42)28(46)25(43)19(13)37)48-8-2-4-10-6-5-9-3-1-7-47-29(9)30(10)48/h1-8H.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide has a molecular weight of 692.19 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentafluorophenyl)-(1,10-phenanthrolin-1-ium-1-yl)boranuide is sourced from PubChem (CID 139184173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).