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

C35H36ClN3O5P3+3 — CID 123313607

IUPAC6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane
SMILESCC1N(C)[P+]2(Oc3ccccc3)C(N[P+](Cl)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1
InChIInChI=1S/C35H36ClN3O5P3/c1-28-39(2)45(41-30-20-10-4-11-21-30)34(35(45)40-29-18-8-3-9-19-29)37-47(36,44-33-26-16-7-17-27-33)38-46(28,42-31-22-12-5-13-23-31)43-32-24-14-6-15-25-32/h3-28,34-35,37-38H,1-2H3/q+3
InChIKeyCZNWPVKWSFQOMC-UHFFFAOYSA-N
MW707.06 g/mol
LogP10.04
Rot. Bonds10

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

6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane (PubChem CID 123313607) has the molecular formula C35H36ClN3O5P3+3 and a molecular weight of 707.06 g/mol. Its IUPAC name is 6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane.

Molecular Properties

Compound Name6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane
PubChem CID123313607
Molecular FormulaC35H36ClN3O5P3+3
Molecular Weight707.06 g/mol
Exact Mass706.15
IUPAC Name6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane
SMILESCC1N(C)[P+]2(Oc3ccccc3)C(N[P+](Cl)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1
InChIInChI=1S/C35H36ClN3O5P3/c1-28-39(2)45(41-30-20-10-4-11-21-30)34(35(45)40-29-18-8-3-9-19-29)37-47(36,44-33-26-16-7-17-27-33)38-46(28,42-31-22-12-5-13-23-31)43-32-24-14-6-15-25-32/h3-28,34-35,37-38H,1-2H3/q+3
InChIKeyCZNWPVKWSFQOMC-UHFFFAOYSA-N
XLogP10.04
TPSA73.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 510.04
H-Bond Donors ≤ 52
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-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
The IUPAC name of 6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane (CID 123313607) is 6-chloro-2,3-dimethyl-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-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
The canonical SMILES for 6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane is CC1N(C)[P+]2(Oc3ccccc3)C(N[P+](Cl)(Oc3ccccc3)N[P+]1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1.
What is the InChIKey of 6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
The InChIKey is CZNWPVKWSFQOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN3O5P3/c1-28-39(2)45(41-30-20-10-4-11-21-30)34(35(45)40-29-18-8-3-9-19-29)37-47(36,44-33-26-16-7-17-27-33)38-46(28,42-31-22-12-5-13-23-31)43-32-24-14-6-15-25-32/h3-28,34-35,37-38H,1-2H3/q+3.
What are the key properties of 6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane?
6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane has a molecular weight of 707.06 g/mol, XLogP of 10.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,3-dimethyl-1,4,4,6,9-pentaphenoxy-2,5,7-triaza-1,4,6-triphosphoniabicyclo[6.1.0]nonane is sourced from PubChem (CID 123313607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).