4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]

C32H24N7O6P3 — CID 102199832

IUPAC4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
SMILESc1cncc(OP2(Oc3cccnc3)=NP(Oc3cccnc3)(Oc3cccnc3)=NP3(=N2)Oc2ccccc2-c2ccccc2O3)c1
InChIInChI=1S/C32H24N7O6P3/c1-3-15-31-29(13-1)30-14-2-4-16-32(30)45-48(44-31)38-46(40-25-9-5-17-33-21-25,41-26-10-6-18-34-22-26)37-47(39-48,42-27-11-7-19-35-23-27)43-28-12-8-20-36-24-28/h1-24H
InChIKeyWOJXHFBDANAYCI-UHFFFAOYSA-N
MW695.51 g/mol
LogP9.87
Rot. Bonds8

About 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]

4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] (PubChem CID 102199832) has the molecular formula C32H24N7O6P3 and a molecular weight of 695.51 g/mol. Its IUPAC name is 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine].

Molecular Properties

Compound Name4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
PubChem CID102199832
Molecular FormulaC32H24N7O6P3
Molecular Weight695.51 g/mol
Exact Mass695.10
IUPAC Name4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
SMILESc1cncc(OP2(Oc3cccnc3)=NP(Oc3cccnc3)(Oc3cccnc3)=NP3(=N2)Oc2ccccc2-c2ccccc2O3)c1
InChIInChI=1S/C32H24N7O6P3/c1-3-15-31-29(13-1)30-14-2-4-16-32(30)45-48(44-31)38-46(40-25-9-5-17-33-21-25,41-26-10-6-18-34-22-26)37-47(39-48,42-27-11-7-19-35-23-27)43-28-12-8-20-36-24-28/h1-24H
InChIKeyWOJXHFBDANAYCI-UHFFFAOYSA-N
XLogP9.87
TPSA144.02 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.51
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]?
The IUPAC name of 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] (CID 102199832) is 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine].
What is the SMILES notation for 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]?
The canonical SMILES for 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] is c1cncc(OP2(Oc3cccnc3)=NP(Oc3cccnc3)(Oc3cccnc3)=NP3(=N2)Oc2ccccc2-c2ccccc2O3)c1.
What is the InChIKey of 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]?
The InChIKey is WOJXHFBDANAYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N7O6P3/c1-3-15-31-29(13-1)30-14-2-4-16-32(30)45-48(44-31)38-46(40-25-9-5-17-33-21-25,41-26-10-6-18-34-22-26)37-47(39-48,42-27-11-7-19-35-23-27)43-28-12-8-20-36-24-28/h1-24H.
What are the key properties of 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]?
4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] has a molecular weight of 695.51 g/mol, XLogP of 9.87, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetrapyridin-3-yloxyspiro[1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine] is sourced from PubChem (CID 102199832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).