7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C70H72N4O6 — CID 102146110

About 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 102146110) has the molecular formula C70H72N4O6 and a molecular weight of 1065.37 g/mol. Its IUPAC name is 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 102146110
• Molecular Formula: C70H72N4O6
• Molecular Weight: 1065.37 g/mol
• Exact Mass: 1064.55
• IUPAC Name: 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2ccc(C(C)ON(C(c3ccccc3)C(C)C)C(C)(C)C)cc2)C6=O)cc1
• InChI: InChI=1S/C70H72N4O6/c1-41(2)63(49-19-15-13-16-20-49)73(69(7,8)9)79-43(5)47-27-23-45(24-28-47)39-71-65(75)55-35-31-51-53-33-37-57-62-58(38-34-54(60(53)62)52-32-36-56(66(71)76)61(55)59(51)52)68(78)72(67(57)77)40-46-25-29-48(30-26-46)44(6)80-74(70(10,11)12)64(42(3)4)50-21-17-14-18-22-50/h13-38,41-44,63-64H,39-40H2,1-12H3
• InChIKey: IQYGFJMCIFFPHQ-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 99.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.37
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 102146110) is 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2ccc(C(C)ON(C(c3ccccc3)C(C)C)C(C)(C)C)cc2)C6=O)cc1.

What is the InChIKey of 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is IQYGFJMCIFFPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72N4O6/c1-41(2)63(49-19-15-13-16-20-49)73(69(7,8)9)79-43(5)47-27-23-45(24-28-47)39-71-65(75)55-35-31-51-53-33-37-57-62-58(38-34-54(60(53)62)52-32-36-56(66(71)76)61(55)59(51)52)68(78)72(67(57)77)40-46-25-29-48(30-26-46)44(6)80-74(70(10,11)12)64(42(3)4)50-21-17-14-18-22-50/h13-38,41-44,63-64H,39-40H2,1-12H3.

What are the key properties of 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1065.37 g/mol, XLogP of 16.31, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis[[4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102146110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).