2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile

C44H30F2N4P2 — CID 15802022

IUPAC2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(C#N)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H30F2N4P2/c45-41-39(31-47)43(49-51(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)42(46)44(40(41)32-48)50-52(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H
InChIKeyXEIZJZJKDDXNOW-UHFFFAOYSA-N
MW714.70 g/mol
LogP9.33
Rot. Bonds8

About 2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile

2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile (PubChem CID 15802022) has the molecular formula C44H30F2N4P2 and a molecular weight of 714.70 g/mol. Its IUPAC name is 2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile
PubChem CID15802022
Molecular FormulaC44H30F2N4P2
Molecular Weight714.70 g/mol
Exact Mass714.19
IUPAC Name2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(C#N)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H30F2N4P2/c45-41-39(31-47)43(49-51(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)42(46)44(40(41)32-48)50-52(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H
InChIKeyXEIZJZJKDDXNOW-UHFFFAOYSA-N
XLogP9.33
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.70
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile?
The IUPAC name of 2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile (CID 15802022) is 2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile is N#Cc1c(F)c(C#N)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile?
The InChIKey is XEIZJZJKDDXNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F2N4P2/c45-41-39(31-47)43(49-51(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)42(46)44(40(41)32-48)50-52(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H.
What are the key properties of 2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile?
2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile has a molecular weight of 714.70 g/mol, XLogP of 9.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4,6-bis[(triphenyl-lambda5-phosphanylidene)amino]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 15802022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).