5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene

C57H36N6 — CID 163546560

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene (PubChem CID 163546560) has the molecular formula C57H36N6 and a molecular weight of 804.96 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
• PubChem CID: 163546560
• Molecular Formula: C57H36N6
• Molecular Weight: 804.96 g/mol
• Exact Mass: 804.30
• IUPAC Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c3n4-c3ccccc3)n2)cc1
• InChI: InChI=1S/C57H36N6/c1-6-20-37(21-7-1)55-58-56(38-22-8-2-9-23-38)60-57(59-55)39-34-35-48-45(36-39)51-53-49(44-31-17-19-33-47(44)62(53)41-26-12-4-13-27-41)52-50(54(51)63(48)42-28-14-5-15-29-42)43-30-16-18-32-46(43)61(52)40-24-10-3-11-25-40/h1-36H
• InChIKey: CPUYJJTZYIQOSL-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.96
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?

The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene (CID 163546560) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene.

What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?

The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5c(c6ccccc6n5-c5ccccc5)c5c(c6ccccc6n5-c5ccccc5)c3n4-c3ccccc3)n2)cc1.

What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?

The InChIKey is CPUYJJTZYIQOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N6/c1-6-20-37(21-7-1)55-58-56(38-22-8-2-9-23-38)60-57(59-55)39-34-35-48-45(36-39)51-53-49(44-31-17-19-33-47(44)62(53)41-26-12-4-13-27-41)52-50(54(51)63(48)42-28-14-5-15-29-42)43-30-16-18-32-46(43)61(52)40-24-10-3-11-25-40/h1-36H.

What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene has a molecular weight of 804.96 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene is sourced from PubChem (CID 163546560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).