N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline

C30H20F5NP2 — CID 12061643

IUPACN,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline
SMILESFc1c(F)c(F)c(N(P(c2ccccc2)c2ccccc2)P(c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C30H20F5NP2/c31-25-26(32)28(34)30(29(35)27(25)33)36(37(21-13-5-1-6-14-21)22-15-7-2-8-16-22)38(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
InChIKeyTXOKWKUIJUYIHR-UHFFFAOYSA-N
MW551.44 g/mol
LogP7.28
Rot. Bonds7

About N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline

N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline (PubChem CID 12061643) has the molecular formula C30H20F5NP2 and a molecular weight of 551.44 g/mol. Its IUPAC name is N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline
PubChem CID12061643
Molecular FormulaC30H20F5NP2
Molecular Weight551.44 g/mol
Exact Mass551.10
IUPAC NameN,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline
SMILESFc1c(F)c(F)c(N(P(c2ccccc2)c2ccccc2)P(c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C30H20F5NP2/c31-25-26(32)28(34)30(29(35)27(25)33)36(37(21-13-5-1-6-14-21)22-15-7-2-8-16-22)38(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
InChIKeyTXOKWKUIJUYIHR-UHFFFAOYSA-N
XLogP7.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.44
LogP ≤ 57.28
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline (CID 12061643) is N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline is Fc1c(F)c(F)c(N(P(c2ccccc2)c2ccccc2)P(c2ccccc2)c2ccccc2)c(F)c1F.
What is the InChIKey of N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline?
The InChIKey is TXOKWKUIJUYIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F5NP2/c31-25-26(32)28(34)30(29(35)27(25)33)36(37(21-13-5-1-6-14-21)22-15-7-2-8-16-22)38(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H.
What are the key properties of N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline?
N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline has a molecular weight of 551.44 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(diphenylphosphanyl)-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 12061643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).