2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine

C56H64N12P4 — CID 21139741

IUPAC2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine
SMILESCc1cccc(N(c2cccc(C)c2)P2(N)=NP(N)(N(c3cccc(C)c3)c3cccc(C)c3)=NP(N)(N(c3cccc(C)c3)c3cccc(C)c3)=NP(N)(N(c3cccc(C)c3)c3cccc(C)c3)=N2)c1
InChIInChI=1S/C56H64N12P4/c1-41-17-9-25-49(33-41)65(50-26-10-18-42(2)34-50)69(57)61-70(58,66(51-27-11-19-43(3)35-51)52-28-12-20-44(4)36-52)63-72(60,68(55-31-15-23-47(7)39-55)56-32-16-24-48(8)40-56)64-71(59,62-69)67(53-29-13-21-45(5)37-53)54-30-14-22-46(6)38-54/h9-40H,57-60H2,1-8H3
InChIKeyJHYADURGBJGHTR-UHFFFAOYSA-N
MW1029.11 g/mol
LogP17.44
Rot. Bonds12

About 2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine

2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine (PubChem CID 21139741) has the molecular formula C56H64N12P4 and a molecular weight of 1029.11 g/mol. Its IUPAC name is 2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine.

Molecular Properties

Compound Name2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine
PubChem CID21139741
Molecular FormulaC56H64N12P4
Molecular Weight1029.11 g/mol
Exact Mass1028.43
IUPAC Name2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine
SMILESCc1cccc(N(c2cccc(C)c2)P2(N)=NP(N)(N(c3cccc(C)c3)c3cccc(C)c3)=NP(N)(N(c3cccc(C)c3)c3cccc(C)c3)=NP(N)(N(c3cccc(C)c3)c3cccc(C)c3)=N2)c1
InChIInChI=1S/C56H64N12P4/c1-41-17-9-25-49(33-41)65(50-26-10-18-42(2)34-50)69(57)61-70(58,66(51-27-11-19-43(3)35-51)52-28-12-20-44(4)36-52)63-72(60,68(55-31-15-23-47(7)39-55)56-32-16-24-48(8)40-56)64-71(59,62-69)67(53-29-13-21-45(5)37-53)54-30-14-22-46(6)38-54/h9-40H,57-60H2,1-8H3
InChIKeyJHYADURGBJGHTR-UHFFFAOYSA-N
XLogP17.44
TPSA166.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.11
LogP ≤ 517.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine 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',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine?
The IUPAC name of 2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine (CID 21139741) is 2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine.
What is the SMILES notation for 2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine?
The canonical SMILES for 2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine is Cc1cccc(N(c2cccc(C)c2)P2(N)=NP(N)(N(c3cccc(C)c3)c3cccc(C)c3)=NP(N)(N(c3cccc(C)c3)c3cccc(C)c3)=NP(N)(N(c3cccc(C)c3)c3cccc(C)c3)=N2)c1.
What is the InChIKey of 2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine?
The InChIKey is JHYADURGBJGHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N12P4/c1-41-17-9-25-49(33-41)65(50-26-10-18-42(2)34-50)69(57)61-70(58,66(51-27-11-19-43(3)35-51)52-28-12-20-44(4)36-52)63-72(60,68(55-31-15-23-47(7)39-55)56-32-16-24-48(8)40-56)64-71(59,62-69)67(53-29-13-21-45(5)37-53)54-30-14-22-46(6)38-54/h9-40H,57-60H2,1-8H3.
What are the key properties of 2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine?
2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine has a molecular weight of 1029.11 g/mol, XLogP of 17.44, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',2-N',4-N',4-N',6-N',6-N',8-N',8-N'-octakis(3-methylphenyl)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene-2,2,4,4,6,6,8,8-octamine is sourced from PubChem (CID 21139741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).