6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane

C34H34ClN3O5P3+3 — CID 123253568

IUPAC6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane
SMILESCC1N[P+]2(Oc3ccccc3)C(N[P+](Cl)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1
InChIInChI=1S/C34H34ClN3O5P3/c1-27-36-44(40-29-19-9-3-10-20-29)33(34(44)39-28-17-7-2-8-18-28)37-46(35,43-32-25-15-6-16-26-32)38-45(27,41-30-21-11-4-12-22-30)42-31-23-13-5-14-24-31/h2-27,33-34,36-38H,1H3/q+3
InChIKeyCPDPVOPAWLJYHW-UHFFFAOYSA-N
MW693.04 g/mol
LogP9.70
Rot. Bonds10

About 6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane

6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane (PubChem CID 123253568) has the molecular formula C34H34ClN3O5P3+3 and a molecular weight of 693.04 g/mol. Its IUPAC name is 6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane
PubChem CID123253568
Molecular FormulaC34H34ClN3O5P3+3
Molecular Weight693.04 g/mol
Exact Mass692.14
IUPAC Name6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane
SMILESCC1N[P+]2(Oc3ccccc3)C(N[P+](Cl)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1
InChIInChI=1S/C34H34ClN3O5P3/c1-27-36-44(40-29-19-9-3-10-20-29)33(34(44)39-28-17-7-2-8-18-28)37-46(35,43-32-25-15-6-16-26-32)38-45(27,41-30-21-11-4-12-22-30)42-31-23-13-5-14-24-31/h2-27,33-34,36-38H,1H3/q+3
InChIKeyCPDPVOPAWLJYHW-UHFFFAOYSA-N
XLogP9.70
TPSA82.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.04
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
The IUPAC name of 6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane (CID 123253568) is 6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane.
What is the SMILES notation for 6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
The canonical SMILES for 6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane is CC1N[P+]2(Oc3ccccc3)C(N[P+](Cl)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1.
What is the InChIKey of 6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
The InChIKey is CPDPVOPAWLJYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O5P3/c1-27-36-44(40-29-19-9-3-10-20-29)33(34(44)39-28-17-7-2-8-18-28)37-46(35,43-32-25-15-6-16-26-32)38-45(27,41-30-21-11-4-12-22-30)42-31-23-13-5-14-24-31/h2-27,33-34,36-38H,1H3/q+3.
What are the key properties of 6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane has a molecular weight of 693.04 g/mol, XLogP of 9.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane is sourced from PubChem (CID 123253568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).