2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine

C176H112N16 — CID 167630245

About 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine

2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167630245) has the molecular formula C176H112N16 and a molecular weight of 2450.94 g/mol. Its IUPAC name is 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 167630245
• Molecular Formula: C176H112N16
• Molecular Weight: 2450.94 g/mol
• Exact Mass: 2448.93
• IUPAC Name: 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: N#Cc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)cc3)cc(-c3cccc4ccccc34)n2)cc1
• InChI: InChI=1S/C61H39N5.C58H36N6.C57H37N5/c1-4-16-41(17-5-1)58-62-54(37-55(63-58)47-26-14-22-39-15-10-11-23-46(39)47)40-29-27-38(28-30-40)44-31-33-50-52(35-44)56-48-24-12-13-25-49(48)57(50)53-36-45(32-34-51(53)56)61-65-59(42-18-6-2-7-19-42)64-60(66-61)43-20-8-3-9-21-43;59-35-36-20-22-38(23-21-36)51-34-52(61-55(60-51)40-12-4-1-5-13-40)39-26-24-37(25-27-39)43-28-30-47-49(32-43)53-45-18-10-11-19-46(45)54(47)50-33-44(29-31-48(50)53)58-63-56(41-14-6-2-7-15-41)62-57(64-58)42-16-8-3-9-17-42;1-5-15-37(16-6-1)50-35-51(59-54(58-50)39-17-7-2-8-18-39)38-27-25-36(26-28-38)42-29-31-46-48(33-42)52-44-23-13-14-24-45(44)53(46)49-34-43(30-32-47(49)52)57-61-55(40-19-9-3-10-20-40)60-56(62-57)41-21-11-4-12-22-41/h1-37,56-57H;1-34,53-54H;1-35,52-53H
• InChIKey: NRNNXCXTVGWXJZ-UHFFFAOYSA-N
• XLogP: 40.98
• TPSA: 217.14 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2450.94
LogP ≤ 5	40.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine (CID 167630245) is 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine is N#Cc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)cc3)cc(-c3cccc4ccccc34)n2)cc1.

What is the InChIKey of 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is NRNNXCXTVGWXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N5.C58H36N6.C57H37N5/c1-4-16-41(17-5-1)58-62-54(37-55(63-58)47-26-14-22-39-15-10-11-23-46(39)47)40-29-27-38(28-30-40)44-31-33-50-52(35-44)56-48-24-12-13-25-49(48)57(50)53-36-45(32-34-51(53)56)61-65-59(42-18-6-2-7-19-42)64-60(66-61)43-20-8-3-9-21-43;59-35-36-20-22-38(23-21-36)51-34-52(61-55(60-51)40-12-4-1-5-13-40)39-26-24-37(25-27-39)43-28-30-47-49(32-43)53-45-18-10-11-19-46(45)54(47)50-33-44(29-31-48(50)53)58-63-56(41-14-6-2-7-15-41)62-57(64-58)42-16-8-3-9-17-42;1-5-15-37(16-6-1)50-35-51(59-54(58-50)39-17-7-2-8-18-39)38-27-25-36(26-28-38)42-29-31-46-48(33-42)52-44-23-13-14-24-45(44)53(46)49-34-43(30-32-47(49)52)57-61-55(40-19-9-3-10-20-40)60-56(62-57)41-21-11-4-12-22-41/h1-37,56-57H;1-34,53-54H;1-35,52-53H.

What are the key properties of 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 2450.94 g/mol, XLogP of 40.98, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine;4-[6-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;2-[11-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167630245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).