4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

C158H88N20O3 — CID 160943357

About 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile

4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 160943357) has the molecular formula C158H88N20O3 and a molecular weight of 2314.58 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 160943357
• Molecular Formula: C158H88N20O3
• Molecular Weight: 2314.58 g/mol
• Exact Mass: 2312.73
• IUPAC Name: 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)cc3)n2)cc1.N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)cc3)n2)cc1C#N.N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)cc3)n2)c1
• InChI: InChI=1S/2C53H29N7O.C52H30N6O/c54-30-35-20-19-34(29-36(35)31-55)53-57-51(32-11-3-1-4-12-32)56-52(58-53)33-21-23-38(24-22-33)60-44-18-10-8-16-42(44)48-46(60)28-26-40-39-25-27-45-47(49(39)61-50(40)48)41-15-7-9-17-43(41)59(45)37-13-5-2-6-14-37;54-30-32-14-18-34(19-15-32)51-56-52(35-20-16-33(31-55)17-21-35)58-53(57-51)36-22-24-38(25-23-36)60-44-13-7-5-11-42(44)48-46(60)29-27-40-39-26-28-45-47(49(39)61-50(40)48)41-10-4-6-12-43(41)59(45)37-8-2-1-3-9-37;53-31-32-12-11-15-35(30-32)52-55-50(33-13-3-1-4-14-33)54-51(56-52)34-22-24-37(25-23-34)58-43-21-10-8-19-41(43)47-45(58)29-27-39-38-26-28-44-46(48(38)59-49(39)47)40-18-7-9-20-42(40)57(44)36-16-5-2-6-17-36/h2*1-29H;1-30H
• InChIKey: SUUJYERQWWXANU-UHFFFAOYSA-N
• XLogP: 38.26
• TPSA: 303.96 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2314.58
LogP ≤ 5	38.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile (CID 160943357) is 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)cc3)n2)cc1.N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)cc3)n2)cc1C#N.N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7ccccc7)c6ccc54)cc3)n2)c1.

What is the InChIKey of 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is SUUJYERQWWXANU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C53H29N7O.C52H30N6O/c54-30-35-20-19-34(29-36(35)31-55)53-57-51(32-11-3-1-4-12-32)56-52(58-53)33-21-23-38(24-22-33)60-44-18-10-8-16-42(44)48-46(60)28-26-40-39-25-27-45-47(49(39)61-50(40)48)41-15-7-9-17-43(41)59(45)37-13-5-2-6-14-37;54-30-32-14-18-34(19-15-32)51-56-52(35-20-16-33(31-55)17-21-35)58-53(57-51)36-22-24-38(25-23-36)60-44-13-7-5-11-42(44)48-46(60)29-27-40-39-26-28-45-47(49(39)61-50(40)48)41-10-4-6-12-43(41)59(45)37-8-2-1-3-9-37;53-31-32-12-11-15-35(30-32)52-55-50(33-13-3-1-4-14-33)54-51(56-52)34-22-24-37(25-23-34)58-43-21-10-8-19-41(43)47-45(58)29-27-39-38-26-28-44-46(48(38)59-49(39)47)40-18-7-9-20-42(40)57(44)36-16-5-2-6-17-36/h2*1-29H;1-30H.

What are the key properties of 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile?

4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 2314.58 g/mol, XLogP of 38.26, 15 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-cyanophenyl)-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzene-1,2-dicarbonitrile;3-[4-phenyl-6-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 160943357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).