tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide

C30H10BF15N- — CID 102419221

IUPACtris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)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(c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C30H10BF15N/c32-16-13(17(33)23(39)28(44)22(16)38)31(14-18(34)24(40)29(45)25(41)19(14)35,15-20(36)26(42)30(46)27(43)21(15)37)47(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H/q-1
InChIKeyKOSIGZMVWUTZMN-UHFFFAOYSA-N
MW680.20 g/mol
LogP7.58
Rot. Bonds6

About tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide

tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide (PubChem CID 102419221) has the molecular formula C30H10BF15N- and a molecular weight of 680.20 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide.

Molecular Properties

Compound Nametris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide
PubChem CID102419221
Molecular FormulaC30H10BF15N-
Molecular Weight680.20 g/mol
Exact Mass680.07
IUPAC Nametris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)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(c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C30H10BF15N/c32-16-13(17(33)23(39)28(44)22(16)38)31(14-18(34)24(40)29(45)25(41)19(14)35,15-20(36)26(42)30(46)27(43)21(15)37)47(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H/q-1
InChIKeyKOSIGZMVWUTZMN-UHFFFAOYSA-N
XLogP7.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.20
LogP ≤ 57.58
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'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide?
The IUPAC name of tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide (CID 102419221) is tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide.
What is the SMILES notation for tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide?
The canonical SMILES for tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)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(c2ccccc2)c2ccccc2)c(F)c1F.
What is the InChIKey of tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide?
The InChIKey is KOSIGZMVWUTZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10BF15N/c32-16-13(17(33)23(39)28(44)22(16)38)31(14-18(34)24(40)29(45)25(41)19(14)35,15-20(36)26(42)30(46)27(43)21(15)37)47(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H/q-1.
What are the key properties of tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide?
tris(2,3,4,5,6-pentafluorophenyl)-(N-phenylanilino)boranuide has a molecular weight of 680.20 g/mol, XLogP of 7.58, 6 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)-(N-phenylanilino)boranuide is sourced from PubChem (CID 102419221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).