[4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C25H8BF15N- — CID 18940305

IUPAC[4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCNc1ccc([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C25H8BF15N/c1-42-7-4-2-6(3-5-7)26(8-11(27)17(33)23(39)18(34)12(8)28,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h2-5,42H,1H3/q-1
InChIKeyWOJYUNYKMJWUDB-UHFFFAOYSA-N
MW618.13 g/mol
LogP5.19
Rot. Bonds5

About [4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 18940305) has the molecular formula C25H8BF15N- and a molecular weight of 618.13 g/mol. Its IUPAC name is [4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID18940305
Molecular FormulaC25H8BF15N-
Molecular Weight618.13 g/mol
Exact Mass618.05
IUPAC Name[4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCNc1ccc([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C25H8BF15N/c1-42-7-4-2-6(3-5-7)26(8-11(27)17(33)23(39)18(34)12(8)28,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h2-5,42H,1H3/q-1
InChIKeyWOJYUNYKMJWUDB-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.13
LogP ≤ 55.19
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 18940305) is [4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CNc1ccc([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is WOJYUNYKMJWUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H8BF15N/c1-42-7-4-2-6(3-5-7)26(8-11(27)17(33)23(39)18(34)12(8)28,9-13(29)19(35)24(40)20(36)14(9)30)10-15(31)21(37)25(41)22(38)16(10)32/h2-5,42H,1H3/q-1.
What are the key properties of [4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 618.13 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 18940305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).