2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole

C86H62N12O2 — CID 146431270

About 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole

2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole (PubChem CID 146431270) has the molecular formula C86H62N12O2 and a molecular weight of 1295.52 g/mol. Its IUPAC name is 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole
• PubChem CID: 146431270
• Molecular Formula: C86H62N12O2
• Molecular Weight: 1295.52 g/mol
• Exact Mass: 1294.51
• IUPAC Name: 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole
• SMILES: Cc1nnc(-c2c3c(c(-c4nnc(C)o4)c4c2C(C)(C)c2cccc5c6ccccc6n-4c25)C(C)(C)c2cccc4c5c(-c6cccc7c6c6cccc8c6n7-c6c(-c7ncccn7)c7c(c(-c9ncccn9)c6C8(C)C)-n6c8ccccc8c8cccc(c86)C7(C)C)cccc5n-3c24)o1
• InChI: InChI=1S/C86H62N12O2/c1-43-91-93-81(99-43)65-70-78(66(82-94-92-44(2)100-82)69-77(65)96-58-36-14-12-24-46(58)50-28-16-32-54(72(50)96)85(69,7)8)98-60-38-20-26-48(62(60)52-30-18-34-56(74(52)98)86(70,9)10)47-25-19-37-59-61(47)51-29-17-33-55-73(51)97(59)76-64(80-89-41-22-42-90-80)67-75(63(68(76)84(55,5)6)79-87-39-21-40-88-79)95-57-35-13-11-23-45(57)49-27-15-31-53(71(49)95)83(67,3)4/h11-42H,1-10H3
• InChIKey: YAAXDQLMVLCSOH-UHFFFAOYSA-N
• XLogP: 19.93
• TPSA: 149.12 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.52
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole?

The IUPAC name of 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole (CID 146431270) is 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole?

The canonical SMILES for 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole is Cc1nnc(-c2c3c(c(-c4nnc(C)o4)c4c2C(C)(C)c2cccc5c6ccccc6n-4c25)C(C)(C)c2cccc4c5c(-c6cccc7c6c6cccc8c6n7-c6c(-c7ncccn7)c7c(c(-c9ncccn9)c6C8(C)C)-n6c8ccccc8c8cccc(c86)C7(C)C)cccc5n-3c24)o1.

What is the InChIKey of 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole?

The InChIKey is YAAXDQLMVLCSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H62N12O2/c1-43-91-93-81(99-43)65-70-78(66(82-94-92-44(2)100-82)69-77(65)96-58-36-14-12-24-46(58)50-28-16-32-54(72(50)96)85(69,7)8)98-60-38-20-26-48(62(60)52-30-18-34-56(74(52)98)86(70,9)10)47-25-19-37-59-61(47)51-29-17-33-55-73(51)97(59)76-64(80-89-41-22-42-90-80)67-75(63(68(76)84(55,5)6)79-87-39-21-40-88-79)95-57-35-13-11-23-45(57)49-27-15-31-53(71(49)95)83(67,3)4/h11-42H,1-10H3.

What are the key properties of 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole?

2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole has a molecular weight of 1295.52 g/mol, XLogP of 19.93, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[5,5,21,21-tetramethyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-12-[5,5,21,21-tetramethyl-3,19-di(pyrimidin-2-yl)-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-12-yl]-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaen-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 146431270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).