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

C52H68N9OP3 — CID 139155082

IUPAC2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane
SMILESC1CCOC1.c1ccc(CCNP2(NCCc3ccccc3)=NP(NCCc3ccccc3)(NCCc3ccccc3)=NP(NCCc3ccccc3)(NCCc3ccccc3)=N2)cc1
InChIInChI=1S/C48H60N9P3.C4H8O/c1-7-19-43(20-8-1)31-37-49-58(50-38-32-44-21-9-2-10-22-44)55-59(51-39-33-45-23-11-3-12-24-45,52-40-34-46-25-13-4-14-26-46)57-60(56-58,53-41-35-47-27-15-5-16-28-47)54-42-36-48-29-17-6-18-30-48;1-2-4-5-3-1/h1-30,49-54H,31-42H2;1-4H2
InChIKeyMSZDXTCLHZMWAF-UHFFFAOYSA-N
MW928.10 g/mol
LogP11.63
Rot. Bonds24

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

2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane (PubChem CID 139155082) has the molecular formula C52H68N9OP3 and a molecular weight of 928.10 g/mol. Its IUPAC name is 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane.

Molecular Properties

Compound Name2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane
PubChem CID139155082
Molecular FormulaC52H68N9OP3
Molecular Weight928.10 g/mol
Exact Mass927.48
IUPAC Name2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane
SMILESC1CCOC1.c1ccc(CCNP2(NCCc3ccccc3)=NP(NCCc3ccccc3)(NCCc3ccccc3)=NP(NCCc3ccccc3)(NCCc3ccccc3)=N2)cc1
InChIInChI=1S/C48H60N9P3.C4H8O/c1-7-19-43(20-8-1)31-37-49-58(50-38-32-44-21-9-2-10-22-44)55-59(51-39-33-45-23-11-3-12-24-45,52-40-34-46-25-13-4-14-26-46)57-60(56-58,53-41-35-47-27-15-5-16-28-47)54-42-36-48-29-17-6-18-30-48;1-2-4-5-3-1/h1-30,49-54H,31-42H2;1-4H2
InChIKeyMSZDXTCLHZMWAF-UHFFFAOYSA-N
XLogP11.63
TPSA118.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.10
LogP ≤ 511.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane 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-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane?
The IUPAC name of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane (CID 139155082) is 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane.
What is the SMILES notation for 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane?
The canonical SMILES for 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane is C1CCOC1.c1ccc(CCNP2(NCCc3ccccc3)=NP(NCCc3ccccc3)(NCCc3ccccc3)=NP(NCCc3ccccc3)(NCCc3ccccc3)=N2)cc1.
What is the InChIKey of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane?
The InChIKey is MSZDXTCLHZMWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N9P3.C4H8O/c1-7-19-43(20-8-1)31-37-49-58(50-38-32-44-21-9-2-10-22-44)55-59(51-39-33-45-23-11-3-12-24-45,52-40-34-46-25-13-4-14-26-46)57-60(56-58,53-41-35-47-27-15-5-16-28-47)54-42-36-48-29-17-6-18-30-48;1-2-4-5-3-1/h1-30,49-54H,31-42H2;1-4H2.
What are the key properties of 2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane?
2-N,2-N',4-N,4-N',6-N,6-N'-hexakis(2-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane has a molecular weight of 928.10 g/mol, XLogP of 11.63, 24 rotatable bonds, 6 hydrogen bond donors, and 10 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-phenylethyl)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene-2,2,4,4,6,6-hexamine;oxolane is sourced from PubChem (CID 139155082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).