11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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

C94H66F9N6O3P3 — CID 160686725

About 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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

11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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 160686725) has the molecular formula C94H66F9N6O3P3 and a molecular weight of 1591.50 g/mol. Its IUPAC name is 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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 Name: 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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: 160686725
• Molecular Formula: C94H66F9N6O3P3
• Molecular Weight: 1591.50 g/mol
• Exact Mass: 1590.43
• IUPAC Name: 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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
• SMILES: CP(C)(=O)c1cc2c3ccccc3c3nc4ccccc4n3c2cc1-c1ccc(C(F)(F)F)cc1.CP(C)(=O)c1ccc2c(c1)c1ccccc1c1nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3n21.CP(C)(=O)c1ccc2ccc(-c3ccc4c5ccccc5c5nc6ccc(-c7ccc(C(F)(F)F)cc7)cc6n5c4c3)cc2c1
• InChI: InChI=1S/C38H26F3N2OP.2C28H20F3N2OP/c1-45(2,44)30-16-11-24-7-8-25(19-28(24)20-30)27-12-17-32-31-5-3-4-6-33(31)37-42-34-18-13-26(22-36(34)43(37)35(32)21-27)23-9-14-29(15-10-23)38(39,40)41;1-35(2,34)26-16-22-19-7-3-4-8-20(19)27-32-23-9-5-6-10-24(23)33(27)25(22)15-21(26)17-11-13-18(14-12-17)28(29,30)31;1-35(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)28(29,30)31/h3-22H,1-2H3;2*3-16H,1-2H3
• InChIKey: ROWAJGWPKWHCHW-UHFFFAOYSA-N
• XLogP: 26.00
• TPSA: 103.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1591.50
LogP ≤ 5	26.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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 160686725) is 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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)c1cc2c3ccccc3c3nc4ccccc4n3c2cc1-c1ccc(C(F)(F)F)cc1.CP(C)(=O)c1ccc2c(c1)c1ccccc1c1nc3ccc(-c4ccc(C(F)(F)F)cc4)cc3n21.CP(C)(=O)c1ccc2ccc(-c3ccc4c5ccccc5c5nc6ccc(-c7ccc(C(F)(F)F)cc7)cc6n5c4c3)cc2c1.

What is the InChIKey of 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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 ROWAJGWPKWHCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F3N2OP.2C28H20F3N2OP/c1-45(2,44)30-16-11-24-7-8-25(19-28(24)20-30)27-12-17-32-31-5-3-4-6-33(31)37-42-34-18-13-26(22-36(34)43(37)35(32)21-27)23-9-14-29(15-10-23)38(39,40)41;1-35(2,34)26-16-22-19-7-3-4-8-20(19)27-32-23-9-5-6-10-24(23)33(27)25(22)15-21(26)17-11-13-18(14-12-17)28(29,30)31;1-35(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)28(29,30)31/h3-22H,1-2H3;2*3-16H,1-2H3.

What are the key properties of 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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?

11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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 1591.50 g/mol, XLogP of 26.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(7-dimethylphosphorylnaphthalen-2-yl)-17-[4-(trifluoromethyl)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-11-[4-(trifluoromethyl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-dimethylphosphoryl-17-[4-(trifluoromethyl)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 160686725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).