15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene

C18H23N4O5P3 — CID 102578777

IUPAC15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene
SMILESc1ccc(OP2(Oc3ccccc3)=NP3(=NP4(=N2)OCCCO4)NCCCO3)cc1
InChIInChI=1S/C18H23N4O5P3/c1-3-9-17(10-4-1)26-30(27-18-11-5-2-6-12-18)21-28(19-13-7-14-23-28)20-29(22-30)24-15-8-16-25-29/h1-6,9-12,19H,7-8,13-16H2
InChIKeyGMBISBXXKYVNRZ-UHFFFAOYSA-N
MW468.33 g/mol
LogP6.44
Rot. Bonds4

About 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene

15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene (PubChem CID 102578777) has the molecular formula C18H23N4O5P3 and a molecular weight of 468.33 g/mol. Its IUPAC name is 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene.

Molecular Properties

Compound Name15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene
PubChem CID102578777
Molecular FormulaC18H23N4O5P3
Molecular Weight468.33 g/mol
Exact Mass468.09
IUPAC Name15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene
SMILESc1ccc(OP2(Oc3ccccc3)=NP3(=NP4(=N2)OCCCO4)NCCCO3)cc1
InChIInChI=1S/C18H23N4O5P3/c1-3-9-17(10-4-1)26-30(27-18-11-5-2-6-12-18)21-28(19-13-7-14-23-28)20-29(22-30)24-15-8-16-25-29/h1-6,9-12,19H,7-8,13-16H2
InChIKeyGMBISBXXKYVNRZ-UHFFFAOYSA-N
XLogP6.44
TPSA95.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.33
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene?
The IUPAC name of 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene (CID 102578777) is 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene.
What is the SMILES notation for 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene?
The canonical SMILES for 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene is c1ccc(OP2(Oc3ccccc3)=NP3(=NP4(=N2)OCCCO4)NCCCO3)cc1.
What is the InChIKey of 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene?
The InChIKey is GMBISBXXKYVNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N4O5P3/c1-3-9-17(10-4-1)26-30(27-18-11-5-2-6-12-18)21-28(19-13-7-14-23-28)20-29(22-30)24-15-8-16-25-29/h1-6,9-12,19H,7-8,13-16H2.
What are the key properties of 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene?
15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene has a molecular weight of 468.33 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene is sourced from PubChem (CID 102578777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).