2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

C130H113BrN12 — CID 161034788

About 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (PubChem CID 161034788) has the molecular formula C130H113BrN12 and a molecular weight of 1923.32 g/mol. Its IUPAC name is 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• PubChem CID: 161034788
• Molecular Formula: C130H113BrN12
• Molecular Weight: 1923.32 g/mol
• Exact Mass: 1920.84
• IUPAC Name: 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• SMILES: Brc1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.c1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4ccc(-c5nc(C67CC8CC(CC(C8)C6)C7)nc(C67CC8CC(CC(C8)C6)C7)n5)cc4)c2c2c4ccccc4n(-c4ccccc4)c32)cc1.c1ccc(-n2c3ccccc3c3c4[nH]c5ccccc5c4c4c(c5ccccc5n4-c4ccccc4)c32)cc1
• InChI: InChI=1S/C65H56N6.C36H23N3.C29H34BrN3/c1-3-13-46(14-4-1)69-52-20-10-7-17-49(52)55-58-56(50-18-8-11-21-53(50)70(58)47-15-5-2-6-16-47)60-57(59(55)69)51-19-9-12-22-54(51)71(60)48-25-23-45(24-26-48)61-66-62(64-33-39-27-40(34-64)29-41(28-39)35-64)68-63(67-61)65-36-42-30-43(37-65)32-44(31-42)38-65;1-3-13-23(14-4-1)38-29-21-11-8-18-26(29)32-34-31(25-17-7-10-20-28(25)37-34)35-33(36(32)38)27-19-9-12-22-30(27)39(35)24-15-5-2-6-16-24;30-24-3-1-23(2-4-24)25-31-26(28-11-17-5-18(12-28)7-19(6-17)13-28)33-27(32-25)29-14-20-8-21(15-29)10-22(9-20)16-29/h1-26,39-44H,27-38H2;1-22,37H;1-4,17-22H,5-16H2
• InChIKey: UACMLHYLPNXHQI-UHFFFAOYSA-N
• XLogP: 32.52
• TPSA: 117.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1923.32
LogP ≤ 5	32.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The IUPAC name of 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (CID 161034788) is 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

What is the SMILES notation for 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The canonical SMILES for 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is Brc1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.c1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4ccc(-c5nc(C67CC8CC(CC(C8)C6)C7)nc(C67CC8CC(CC(C8)C6)C7)n5)cc4)c2c2c4ccccc4n(-c4ccccc4)c32)cc1.c1ccc(-n2c3ccccc3c3c4[nH]c5ccccc5c4c4c(c5ccccc5n4-c4ccccc4)c32)cc1.

What is the InChIKey of 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The InChIKey is UACMLHYLPNXHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H56N6.C36H23N3.C29H34BrN3/c1-3-13-46(14-4-1)69-52-20-10-7-17-49(52)55-58-56(50-18-8-11-21-53(50)70(58)47-15-5-2-6-16-47)60-57(59(55)69)51-19-9-12-22-54(51)71(60)48-25-23-45(24-26-48)61-66-62(64-33-39-27-40(34-64)29-41(28-39)35-64)68-63(67-61)65-36-42-30-43(37-65)32-44(31-42)38-65;1-3-13-23(14-4-1)38-29-21-11-8-18-26(29)32-34-31(25-17-7-10-20-28(25)37-34)35-33(36(32)38)27-19-9-12-22-30(27)39(35)24-15-5-2-6-16-24;30-24-3-1-23(2-4-24)25-31-26(28-11-17-5-18(12-28)7-19(6-17)13-28)33-27(32-25)29-14-20-8-21(15-29)10-22(9-20)16-29/h1-26,39-44H,27-38H2;1-22,37H;1-4,17-22H,5-16H2.

What are the key properties of 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene has a molecular weight of 1923.32 g/mol, XLogP of 32.52, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(1-adamantyl)-6-(4-bromophenyl)-1,3,5-triazine;9-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;9,18-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is sourced from PubChem (CID 161034788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).