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

C122H86F3N11O5P4 — CID 158611801

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

4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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 158611801) has the molecular formula C122H86F3N11O5P4 and a molecular weight of 1966.99 g/mol. Its IUPAC name is 4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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 Name: 4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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: 158611801
• Molecular Formula: C122H86F3N11O5P4
• Molecular Weight: 1966.99 g/mol
• Exact Mass: 1965.57
• IUPAC Name: 4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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
• SMILES: CP(C)(=O)c1cc2c3ccccc3c3nc4ccccc4n3c2cc1-c1ccc(C#N)cc1.CP(C)(=O)c1ccc2c(c1)c1ccccc1c1nc3ccc(-c4ccc(C#N)cc4)cc3n21.CP(C)(=O)c1ccc2c(c1)c1ccccc1c1nc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3n21.CP(C)(=O)c1ccc2ccc(-c3ccc4c5ccccc5c5nc6ccc(-c7ccc(C#N)cc7)cc6n5c4c3)cc2c1
• InChI: InChI=1S/C38H26N3OP.C28H20F3N2O2P.2C28H20N3OP/c1-43(2,42)31-16-13-26-11-12-27(19-30(26)20-31)29-14-17-33-32-5-3-4-6-34(32)38-40-35-18-15-28(22-37(35)41(38)36(33)21-29)25-9-7-24(23-39)8-10-25;1-36(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;1-33(2,32)27-16-23-20-7-3-4-8-21(20)28-30-24-9-5-6-10-25(24)31(28)26(23)15-22(27)19-13-11-18(17-29)12-14-19;1-33(2,32)21-12-14-26-24(16-21)22-5-3-4-6-23(22)28-30-25-13-11-20(15-27(25)31(26)28)19-9-7-18(17-29)8-10-19/h3-22H,1-2H3;3-16H,1-2H3;2*3-16H,1-2H3
• InChIKey: HWXQVTKIFDQOID-UHFFFAOYSA-N
• XLogP: 30.17
• TPSA: 218.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1966.99
LogP ≤ 5	30.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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 4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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 158611801) is 4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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 4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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 4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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)c1cc2c3ccccc3c3nc4ccccc4n3c2cc1-c1ccc(C#N)cc1.CP(C)(=O)c1ccc2c(c1)c1ccccc1c1nc3ccc(-c4ccc(C#N)cc4)cc3n21.CP(C)(=O)c1ccc2c(c1)c1ccccc1c1nc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3n21.CP(C)(=O)c1ccc2ccc(-c3ccc4c5ccccc5c5nc6ccc(-c7ccc(C#N)cc7)cc6n5c4c3)cc2c1.

What is the InChIKey of 4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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 HWXQVTKIFDQOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N3OP.C28H20F3N2O2P.2C28H20N3OP/c1-43(2,42)31-16-13-26-11-12-27(19-30(26)20-31)29-14-17-33-32-5-3-4-6-34(32)38-40-35-18-15-28(22-37(35)41(38)36(33)21-29)25-9-7-24(23-39)8-10-25;1-36(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;1-33(2,32)27-16-23-20-7-3-4-8-21(20)28-30-24-9-5-6-10-25(24)31(28)26(23)15-22(27)19-13-11-18(17-29)12-14-19;1-33(2,32)21-12-14-26-24(16-21)22-5-3-4-6-23(22)28-30-25-13-11-20(15-27(25)31(26)28)19-9-7-18(17-29)8-10-19/h3-22H,1-2H3;3-16H,1-2H3;2*3-16H,1-2H3.

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

4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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 1966.99 g/mol, XLogP of 30.17, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-dimethylphosphoryl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-11-yl)benzonitrile;4-(10-dimethylphosphoryl-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-decaen-17-yl)benzonitrile;4-[11-(7-dimethylphosphorylnaphthalen-2-yl)-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-decaen-17-yl]benzonitrile;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 158611801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).