3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide

C34H34N3O6P3+2 — CID 123215404

IUPAC3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide
SMILESCC1N[P+]2(Oc3ccccc3)C(NP(=O)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1
InChIInChI=1S/C34H34N3O6P3/c1-27-35-44(40-29-19-9-3-10-20-29)33(34(44)39-28-17-7-2-8-18-28)36-46(38,43-32-25-15-6-16-26-32)37-45(27,41-30-21-11-4-12-22-30)42-31-23-13-5-14-24-31/h2-27,33-35H,1H3,(H2,36,37,38)/q+2
InChIKeyKGAGMJVLROAWIW-UHFFFAOYSA-N
MW673.58 g/mol
LogP8.89
Rot. Bonds10

About 3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide

3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide (PubChem CID 123215404) has the molecular formula C34H34N3O6P3+2 and a molecular weight of 673.58 g/mol. Its IUPAC name is 3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide.

Molecular Properties

Compound Name3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide
PubChem CID123215404
Molecular FormulaC34H34N3O6P3+2
Molecular Weight673.58 g/mol
Exact Mass673.16
IUPAC Name3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide
SMILESCC1N[P+]2(Oc3ccccc3)C(NP(=O)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1
InChIInChI=1S/C34H34N3O6P3/c1-27-35-44(40-29-19-9-3-10-20-29)33(34(44)39-28-17-7-2-8-18-28)36-46(38,43-32-25-15-6-16-26-32)37-45(27,41-30-21-11-4-12-22-30)42-31-23-13-5-14-24-31/h2-27,33-35H,1H3,(H2,36,37,38)/q+2
InChIKeyKGAGMJVLROAWIW-UHFFFAOYSA-N
XLogP8.89
TPSA99.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.58
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide?
The IUPAC name of 3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide (CID 123215404) is 3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide.
What is the SMILES notation for 3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide?
The canonical SMILES for 3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide is CC1N[P+]2(Oc3ccccc3)C(NP(=O)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1.
What is the InChIKey of 3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide?
The InChIKey is KGAGMJVLROAWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N3O6P3/c1-27-35-44(40-29-19-9-3-10-20-29)33(34(44)39-28-17-7-2-8-18-28)36-46(38,43-32-25-15-6-16-26-32)37-45(27,41-30-21-11-4-12-22-30)42-31-23-13-5-14-24-31/h2-27,33-35H,1H3,(H2,36,37,38)/q+2.
What are the key properties of 3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide?
3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide has a molecular weight of 673.58 g/mol, XLogP of 8.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-6λ5-phospha-1,4-diphosphoniabicyclo[6.1.0]nonane 6-oxide is sourced from PubChem (CID 123215404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).