9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile

C203H123N17O4 — CID 161108248

About 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile

9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 161108248) has the molecular formula C203H123N17O4 and a molecular weight of 2864.33 g/mol. Its IUPAC name is 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 161108248
• Molecular Formula: C203H123N17O4
• Molecular Weight: 2864.33 g/mol
• Exact Mass: 2861.99
• IUPAC Name: 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5c5oc6ccccc6c5c43)n2)cc1.c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6oc7ccccc7c6c54)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6oc7ccccc7c6c54)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6oc7ccccc7c6c54)cc3)n2)cc1
• InChI: InChI=1S/C53H33N3O.2C52H32N4O.C46H26N6O/c1-4-16-35(17-5-1)43-32-37(33-44(54-43)36-18-6-2-7-19-36)34-28-30-39(31-29-34)55-45-25-13-10-22-40(45)48-49-41-23-11-14-26-46(41)56(38-20-8-3-9-21-38)52(49)53-50(51(48)55)42-24-12-15-27-47(42)57-53;1-4-17-33(18-5-1)41-32-42(54-52(53-41)34-19-6-2-7-20-34)35-21-16-24-37(31-35)56-44-29-14-10-25-38(44)46-47-39-26-11-13-28-43(39)55(36-22-8-3-9-23-36)50(47)51-48(49(46)56)40-27-12-15-30-45(40)57-51;1-4-16-33(17-5-1)41-32-42(34-18-6-2-7-19-34)54-52(53-41)35-28-30-37(31-29-35)55-43-25-13-10-22-38(43)46-47-39-23-11-14-26-44(39)56(36-20-8-3-9-21-36)50(47)51-48(49(46)55)40-24-12-15-27-45(40)57-51;47-27-28-23-25-30(26-24-28)45-48-44(29-13-3-1-4-14-29)49-46(50-45)52-36-21-11-8-18-33(36)38-39-32-17-7-10-20-35(32)51(31-15-5-2-6-16-31)42(39)43-40(41(38)52)34-19-9-12-22-37(34)53-43/h1-33H;2*1-32H;1-26H
• InChIKey: UJISLZOWIZWGHK-UHFFFAOYSA-N
• XLogP: 52.49
• TPSA: 218.91 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2864.33
LogP ≤ 5	52.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile (CID 161108248) is 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5c5oc6ccccc6c5c43)n2)cc1.c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6oc7ccccc7c6c54)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6oc7ccccc7c6c54)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6c6oc7ccccc7c6c54)cc3)n2)cc1.

What is the InChIKey of 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is UJISLZOWIZWGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O.2C52H32N4O.C46H26N6O/c1-4-16-35(17-5-1)43-32-37(33-44(54-43)36-18-6-2-7-19-36)34-28-30-39(31-29-34)55-45-25-13-10-22-40(45)48-49-41-23-11-14-26-46(41)56(38-20-8-3-9-21-38)52(49)53-50(51(48)55)42-24-12-15-27-47(42)57-53;1-4-17-33(18-5-1)41-32-42(54-52(53-41)34-19-6-2-7-20-34)35-21-16-24-37(31-35)56-44-29-14-10-25-38(44)46-47-39-26-11-13-28-43(39)55(36-22-8-3-9-23-36)50(47)51-48(49(46)56)40-27-12-15-30-45(40)57-51;1-4-16-33(17-5-1)41-32-42(34-18-6-2-7-19-34)54-52(53-41)35-28-30-37(31-29-35)55-43-25-13-10-22-38(43)46-47-39-23-11-14-26-44(39)56(36-20-8-3-9-21-36)50(47)51-48(49(46)55)40-24-12-15-27-45(40)57-51;47-27-28-23-25-30(26-24-28)45-48-44(29-13-3-1-4-14-29)49-46(50-45)52-36-21-11-8-18-33(36)38-39-32-17-7-10-20-35(32)51(31-15-5-2-6-16-31)42(39)43-40(41(38)52)34-19-9-12-22-37(34)53-43/h1-33H;2*1-32H;1-26H.

What are the key properties of 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile?

9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 2864.33 g/mol, XLogP of 52.49, 19 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-(21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 161108248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).