2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine

C36H32N5O5P3 — CID 15390195

IUPAC2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine
SMILESc1ccc(OP2(NCc3cccnc3)=NP(Oc3ccccc3)(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N2)cc1
InChIInChI=1S/C36H32N5O5P3/c1-6-18-32(19-7-1)42-47(38-30-31-17-16-28-37-29-31)39-48(43-33-20-8-2-9-21-33,44-34-22-10-3-11-23-34)41-49(40-47,45-35-24-12-4-13-25-35)46-36-26-14-5-15-27-36/h1-29,38H,30H2
InChIKeyWJAHVBXKEUGKEB-UHFFFAOYSA-N
MW707.60 g/mol
LogP11.42
Rot. Bonds13

About 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine

2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine (PubChem CID 15390195) has the molecular formula C36H32N5O5P3 and a molecular weight of 707.60 g/mol. Its IUPAC name is 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine
PubChem CID15390195
Molecular FormulaC36H32N5O5P3
Molecular Weight707.60 g/mol
Exact Mass707.16
IUPAC Name2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine
SMILESc1ccc(OP2(NCc3cccnc3)=NP(Oc3ccccc3)(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N2)cc1
InChIInChI=1S/C36H32N5O5P3/c1-6-18-32(19-7-1)42-47(38-30-31-17-16-28-37-29-31)39-48(43-33-20-8-2-9-21-33,44-34-22-10-3-11-23-34)41-49(40-47,45-35-24-12-4-13-25-35)46-36-26-14-5-15-27-36/h1-29,38H,30H2
InChIKeyWJAHVBXKEUGKEB-UHFFFAOYSA-N
XLogP11.42
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.60
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine?
The IUPAC name of 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine (CID 15390195) is 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine.
What is the SMILES notation for 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine?
The canonical SMILES for 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine is c1ccc(OP2(NCc3cccnc3)=NP(Oc3ccccc3)(Oc3ccccc3)=NP(Oc3ccccc3)(Oc3ccccc3)=N2)cc1.
What is the InChIKey of 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine?
The InChIKey is WJAHVBXKEUGKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N5O5P3/c1-6-18-32(19-7-1)42-47(38-30-31-17-16-28-37-29-31)39-48(43-33-20-8-2-9-21-33,44-34-22-10-3-11-23-34)41-49(40-47,45-35-24-12-4-13-25-35)46-36-26-14-5-15-27-36/h1-29,38H,30H2.
What are the key properties of 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine?
2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine has a molecular weight of 707.60 g/mol, XLogP of 11.42, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,6,6-pentaphenoxy-N-(pyridin-3-ylmethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine is sourced from PubChem (CID 15390195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).