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]

C64H48N14O12P6 — CID 139160216

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.c1cncc(OP2(Oc3cccnc3)=NP(Oc3cccnc3)(Oc3cccnc3)=NP3(=N2)Oc2ccccc2-c2ccccc2O3)c1
InChIInChI=1S/2C32H24N7O6P3/c2*1-3-15-31-29(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/h2*1-24H
InChIKeyQCYUTLQKJURPFP-UHFFFAOYSA-N
MW1391.02 g/mol
LogP19.75
Rot. Bonds16

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 139160216) has the molecular formula C64H48N14O12P6 and a molecular weight of 1391.02 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 CID139160216
Molecular FormulaC64H48N14O12P6
Molecular Weight1391.02 g/mol
Exact Mass1390.20
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.c1cncc(OP2(Oc3cccnc3)=NP(Oc3cccnc3)(Oc3cccnc3)=NP3(=N2)Oc2ccccc2-c2ccccc2O3)c1
InChIInChI=1S/2C32H24N7O6P3/c2*1-3-15-31-29(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/h2*1-24H
InChIKeyQCYUTLQKJURPFP-UHFFFAOYSA-N
XLogP19.75
TPSA288.04 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.02
LogP ≤ 519.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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 139160216) 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.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 QCYUTLQKJURPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H24N7O6P3/c2*1-3-15-31-29(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/h2*1-24H.
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 1391.02 g/mol, XLogP of 19.75, 16 rotatable bonds, 0 hydrogen bond donors, and 26 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 139160216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).