20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene

C78H81N7O — CID 139429233

About 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene

20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene (PubChem CID 139429233) has the molecular formula C78H81N7O and a molecular weight of 1132.55 g/mol. Its IUPAC name is 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene.

Molecular Properties

• Compound Name: 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene
• PubChem CID: 139429233
• Molecular Formula: C78H81N7O
• Molecular Weight: 1132.55 g/mol
• Exact Mass: 1131.65
• IUPAC Name: 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene
• SMILES: COc1ccnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc5c(c4)nc(C(C)(C)C)n4c6cc7c(cc6nc54)C(C)(C)CC7(C)C)cc(CCc4ccc5c(c4)nc(C(C)(C)C)n4c6cc7c(cc6nc54)C(C)(C)CC7(C)C)c3)cc2)c1
• InChI: InChI=1S/C78H81N7O/c1-73(2,3)71-82-63-37-46(24-30-56(63)69-80-65-40-58-60(42-67(65)84(69)71)77(11,12)44-75(58,7)8)20-22-48-34-49(36-52(35-48)55-19-17-16-18-54(55)50-26-28-51(29-27-50)62-39-53(86-15)32-33-79-62)23-21-47-25-31-57-64(38-47)83-72(74(4,5)6)85-68-43-61-59(41-66(68)81-70(57)85)76(9,10)45-78(61,13)14/h16-19,24-43H,20-23,44-45H2,1-15H3
• InChIKey: BIGHOPUANNLNEO-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 82.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.55
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene?

The IUPAC name of 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene (CID 139429233) is 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene.

What is the SMILES notation for 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene?

The canonical SMILES for 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene is COc1ccnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc5c(c4)nc(C(C)(C)C)n4c6cc7c(cc6nc54)C(C)(C)CC7(C)C)cc(CCc4ccc5c(c4)nc(C(C)(C)C)n4c6cc7c(cc6nc54)C(C)(C)CC7(C)C)c3)cc2)c1.

What is the InChIKey of 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene?

The InChIKey is BIGHOPUANNLNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H81N7O/c1-73(2,3)71-82-63-37-46(24-30-56(63)69-80-65-40-58-60(42-67(65)84(69)71)77(11,12)44-75(58,7)8)20-22-48-34-49(36-52(35-48)55-19-17-16-18-54(55)50-26-28-51(29-27-50)62-39-53(86-15)32-33-79-62)23-21-47-25-31-57-64(38-47)83-72(74(4,5)6)85-68-43-61-59(41-66(68)81-70(57)85)76(9,10)45-78(61,13)14/h16-19,24-43H,20-23,44-45H2,1-15H3.

What are the key properties of 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene?

20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene has a molecular weight of 1132.55 g/mol, XLogP of 18.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)ethyl]-5-[2-[4-(4-methoxy-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene is sourced from PubChem (CID 139429233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).