2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine

C85H60N6O — CID 159303330

About 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine

2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine (PubChem CID 159303330) has the molecular formula C85H60N6O and a molecular weight of 1181.46 g/mol. Its IUPAC name is 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine.

Molecular Properties

• Compound Name: 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine
• PubChem CID: 159303330
• Molecular Formula: C85H60N6O
• Molecular Weight: 1181.46 g/mol
• Exact Mass: 1180.48
• IUPAC Name: 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine
• SMILES: Cc1ccc(-c2nnc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5ccccc54)cc3)o2)cc1.Cc1ccncc1.Cc1nc(-c2ccc3c(c2)C2c4ccccc4C3c3ccccc32)nc(-c2ccc3c(c2)C2c4ccccc4C3c3ccccc32)n1
• InChI: InChI=1S/C44H29N3.C35H24N2O.C6H7N/c1-24-45-43(25-18-20-35-37(22-25)41-31-14-6-2-10-27(31)39(35)28-11-3-7-15-32(28)41)47-44(46-24)26-19-21-36-38(23-26)42-33-16-8-4-12-29(33)40(36)30-13-5-9-17-34(30)42;1-21-10-12-23(13-11-21)34-36-37-35(38-34)24-16-14-22(15-17-24)25-18-19-30-31(20-25)33-28-8-4-2-6-26(28)32(30)27-7-3-5-9-29(27)33;1-6-2-4-7-5-3-6/h2-23,39-42H,1H3;2-20,32-33H,1H3;2-5H,1H3
• InChIKey: LBPILWGBWNNLGQ-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.46
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine?

The IUPAC name of 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine (CID 159303330) is 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine.

What is the SMILES notation for 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine?

The canonical SMILES for 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine is Cc1ccc(-c2nnc(-c3ccc(-c4ccc5c(c4)C4c6ccccc6C5c5ccccc54)cc3)o2)cc1.Cc1ccncc1.Cc1nc(-c2ccc3c(c2)C2c4ccccc4C3c3ccccc32)nc(-c2ccc3c(c2)C2c4ccccc4C3c3ccccc32)n1.

What is the InChIKey of 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine?

The InChIKey is LBPILWGBWNNLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3.C35H24N2O.C6H7N/c1-24-45-43(25-18-20-35-37(22-25)41-31-14-6-2-10-27(31)39(35)28-11-3-7-15-32(28)41)47-44(46-24)26-19-21-36-38(23-26)42-33-16-8-4-12-29(33)40(36)30-13-5-9-17-34(30)42;1-21-10-12-23(13-11-21)34-36-37-35(38-34)24-16-14-22(15-17-24)25-18-19-30-31(20-25)33-28-8-4-2-6-26(28)32(30)27-7-3-5-9-29(27)33;1-6-2-4-7-5-3-6/h2-23,39-42H,1H3;2-20,32-33H,1H3;2-5H,1H3.

What are the key properties of 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine?

2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine has a molecular weight of 1181.46 g/mol, XLogP of 19.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4,6-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1,3,5-triazine;2-(4-methylphenyl)-5-[4-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)phenyl]-1,3,4-oxadiazole;4-methylpyridine is sourced from PubChem (CID 159303330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).