2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine

C36H30F6N9P3 — CID 101226487

IUPAC2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine
SMILESFc1ccccc1NP1(Nc2ccccc2F)=NP(Nc2ccccc2F)(Nc2ccccc2F)=NP(Nc2ccccc2F)(Nc2ccccc2F)=N1
InChIInChI=1S/C36H30F6N9P3/c37-25-13-1-7-19-31(25)43-52(44-32-20-8-2-14-26(32)38)49-53(45-33-21-9-3-15-27(33)39,46-34-22-10-4-16-28(34)40)51-54(50-52,47-35-23-11-5-17-29(35)41)48-36-24-12-6-18-30(36)42/h1-24,43-48H
InChIKeyQDICRZNUSDIZGW-UHFFFAOYSA-N
MW795.61 g/mol
LogP13.35
Rot. Bonds12

About 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine

2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine (PubChem CID 101226487) has the molecular formula C36H30F6N9P3 and a molecular weight of 795.61 g/mol. Its IUPAC name is 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine.

Molecular Properties

Compound Name2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine
PubChem CID101226487
Molecular FormulaC36H30F6N9P3
Molecular Weight795.61 g/mol
Exact Mass795.17
IUPAC Name2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine
SMILESFc1ccccc1NP1(Nc2ccccc2F)=NP(Nc2ccccc2F)(Nc2ccccc2F)=NP(Nc2ccccc2F)(Nc2ccccc2F)=N1
InChIInChI=1S/C36H30F6N9P3/c37-25-13-1-7-19-31(25)43-52(44-32-20-8-2-14-26(32)38)49-53(45-33-21-9-3-15-27(33)39,46-34-22-10-4-16-28(34)40)51-54(50-52,47-35-23-11-5-17-29(35)41)48-36-24-12-6-18-30(36)42/h1-24,43-48H
InChIKeyQDICRZNUSDIZGW-UHFFFAOYSA-N
XLogP13.35
TPSA109.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.61
LogP ≤ 513.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine?
The IUPAC name of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine (CID 101226487) is 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine.
What is the SMILES notation for 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine?
The canonical SMILES for 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine is Fc1ccccc1NP1(Nc2ccccc2F)=NP(Nc2ccccc2F)(Nc2ccccc2F)=NP(Nc2ccccc2F)(Nc2ccccc2F)=N1.
What is the InChIKey of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine?
The InChIKey is QDICRZNUSDIZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F6N9P3/c37-25-13-1-7-19-31(25)43-52(44-32-20-8-2-14-26(32)38)49-53(45-33-21-9-3-15-27(33)39,46-34-22-10-4-16-28(34)40)51-54(50-52,47-35-23-11-5-17-29(35)41)48-36-24-12-6-18-30(36)42/h1-24,43-48H.
What are the key properties of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine?
2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine has a molecular weight of 795.61 g/mol, XLogP of 13.35, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-fluorophenyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine is sourced from PubChem (CID 101226487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).