10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene

C28H20F3N2O2P — CID 155137434

IUPAC10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
SMILESCP(C)(=O)c1ccc2c(c1)c1ccccc1c1nc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3n21
InChIInChI=1S/C28H20F3N2O2P/c1-36(2,34)20-12-14-25-23(16-20)21-5-3-4-6-22(21)27-32-24-13-9-18(15-26(24)33(25)27)17-7-10-19(11-8-17)35-28(29,30)31/h3-16H,1-2H3
InChIKeyNXXGABRECZXRFH-UHFFFAOYSA-N
MW504.45 g/mol
LogP7.61
Rot. Bonds3

About 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene

10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene (PubChem CID 155137434) has the molecular formula C28H20F3N2O2P and a molecular weight of 504.45 g/mol. Its IUPAC name is 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

Compound Name10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
PubChem CID155137434
Molecular FormulaC28H20F3N2O2P
Molecular Weight504.45 g/mol
Exact Mass504.12
IUPAC Name10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene
SMILESCP(C)(=O)c1ccc2c(c1)c1ccccc1c1nc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3n21
InChIInChI=1S/C28H20F3N2O2P/c1-36(2,34)20-12-14-25-23(16-20)21-5-3-4-6-22(21)27-32-24-13-9-18(15-26(24)33(25)27)17-7-10-19(11-8-17)35-28(29,30)31/h3-16H,1-2H3
InChIKeyNXXGABRECZXRFH-UHFFFAOYSA-N
XLogP7.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?
The IUPAC name of 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene (CID 155137434) is 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene.
What is the SMILES notation for 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?
The canonical SMILES for 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene is CP(C)(=O)c1ccc2c(c1)c1ccccc1c1nc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3n21.
What is the InChIKey of 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?
The InChIKey is NXXGABRECZXRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N2O2P/c1-36(2,34)20-12-14-25-23(16-20)21-5-3-4-6-22(21)27-32-24-13-9-18(15-26(24)33(25)27)17-7-10-19(11-8-17)35-28(29,30)31/h3-16H,1-2H3.
What are the key properties of 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene?
10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene has a molecular weight of 504.45 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dimethylphosphoryl-17-[4-(trifluoromethoxy)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 155137434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).