2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C96H82N6 — CID 163788746

About 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163788746) has the molecular formula C96H82N6 and a molecular weight of 1319.75 g/mol. Its IUPAC name is 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 163788746
• Molecular Formula: C96H82N6
• Molecular Weight: 1319.75 g/mol
• Exact Mass: 1318.66
• IUPAC Name: 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2cc3c(cc21)-c1ccccc1C(C)(C)C3(C)C.CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2cc3c(cc21)C(C)(C)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/2C48H41N3/c1-46(2)40-27-33(24-25-36(40)37-29-42-38(28-41(37)46)35-22-13-14-23-39(35)47(3,4)48(42,5)6)32-20-15-21-34(26-32)45-50-43(30-16-9-7-10-17-30)49-44(51-45)31-18-11-8-12-19-31;1-46(2)40-27-33(24-25-36(40)37-28-38-35-22-13-14-23-39(35)47(3,4)48(5,6)42(38)29-41(37)46)32-20-15-21-34(26-32)45-50-43(30-16-9-7-10-17-30)49-44(51-45)31-18-11-8-12-19-31/h2*7-29H,1-6H3
• InChIKey: MUVUUXLUSHVJMX-UHFFFAOYSA-N
• XLogP: 24.16
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.75
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 163788746) is 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2cc3c(cc21)-c1ccccc1C(C)(C)C3(C)C.CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2cc3c(cc21)C(C)(C)C(C)(C)c1ccccc1-3.

What is the InChIKey of 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is MUVUUXLUSHVJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H41N3/c1-46(2)40-27-33(24-25-36(40)37-29-42-38(28-41(37)46)35-22-13-14-23-39(35)47(3,4)48(42,5)6)32-20-15-21-34(26-32)45-50-43(30-16-9-7-10-17-30)49-44(51-45)31-18-11-8-12-19-31;1-46(2)40-27-33(24-25-36(40)37-28-38-35-22-13-14-23-39(35)47(3,4)48(5,6)42(38)29-41(37)46)32-20-15-21-34(26-32)45-50-43(30-16-9-7-10-17-30)49-44(51-45)31-18-11-8-12-19-31/h2*7-29H,1-6H3.

What are the key properties of 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1319.75 g/mol, XLogP of 24.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10,10,14,14,15,15-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,16,18,20-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-(10,10,20,20,21,21-hexamethyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18-nonaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163788746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).