2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

C32H56N4O8P4 — CID 139877972

IUPAC2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
SMILESCCCOP1(OCCC)=NP(OCCC)(OCCC)=NP(Oc2cccc(C)c2)(Oc2cccc(C)c2)=NP(OCCC)(OCCC)=N1
InChIInChI=1S/C32H56N4O8P4/c1-9-21-37-45(38-22-10-2)33-46(39-23-11-3,40-24-12-4)35-48(43-31-19-15-17-29(7)27-31,44-32-20-16-18-30(8)28-32)36-47(34-45,41-25-13-5)42-26-14-6/h15-20,27-28H,9-14,21-26H2,1-8H3
InChIKeyXHMKXTNDZMTBAX-UHFFFAOYSA-N
MW748.72 g/mol
LogP13.12
Rot. Bonds22

About 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene

2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (PubChem CID 139877972) has the molecular formula C32H56N4O8P4 and a molecular weight of 748.72 g/mol. Its IUPAC name is 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.

Molecular Properties

Compound Name2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
PubChem CID139877972
Molecular FormulaC32H56N4O8P4
Molecular Weight748.72 g/mol
Exact Mass748.30
IUPAC Name2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
SMILESCCCOP1(OCCC)=NP(OCCC)(OCCC)=NP(Oc2cccc(C)c2)(Oc2cccc(C)c2)=NP(OCCC)(OCCC)=N1
InChIInChI=1S/C32H56N4O8P4/c1-9-21-37-45(38-22-10-2)33-46(39-23-11-3,40-24-12-4)35-48(43-31-19-15-17-29(7)27-31,44-32-20-16-18-30(8)28-32)36-47(34-45,41-25-13-5)42-26-14-6/h15-20,27-28H,9-14,21-26H2,1-8H3
InChIKeyXHMKXTNDZMTBAX-UHFFFAOYSA-N
XLogP13.12
TPSA123.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.72
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene with MolForge

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Related Compounds

2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
CID 139877948
2,4,6,8-tetramethoxy-2,4,6,8-tetrakis(3-methylphenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
CID 139877859
2,4,6,8-tetrakis(4-methylphenoxy)-2,4,6,8-tetrapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
CID 139877865
2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
CID 139877846
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CID 78907736
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CID 21333683

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
The IUPAC name of 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene (CID 139877972) is 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene.
What is the SMILES notation for 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
The canonical SMILES for 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is CCCOP1(OCCC)=NP(OCCC)(OCCC)=NP(Oc2cccc(C)c2)(Oc2cccc(C)c2)=NP(OCCC)(OCCC)=N1.
What is the InChIKey of 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
The InChIKey is XHMKXTNDZMTBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N4O8P4/c1-9-21-37-45(38-22-10-2)33-46(39-23-11-3,40-24-12-4)35-48(43-31-19-15-17-29(7)27-31,44-32-20-16-18-30(8)28-32)36-47(34-45,41-25-13-5)42-26-14-6/h15-20,27-28H,9-14,21-26H2,1-8H3.
What are the key properties of 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene?
2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene has a molecular weight of 748.72 g/mol, XLogP of 13.12, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene is sourced from PubChem (CID 139877972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).