11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C88H92N4O4 — CID 172537005

About 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 172537005) has the molecular formula C88H92N4O4 and a molecular weight of 1269.73 g/mol. Its IUPAC name is 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• PubChem CID: 172537005
• Molecular Formula: C88H92N4O4
• Molecular Weight: 1269.73 g/mol
• Exact Mass: 1268.71
• IUPAC Name: 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc5c6c(ccc(c7c(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
• InChI: InChI=1S/C88H92N4O4/c1-49(2)61-23-21-24-62(50(3)4)79(61)91-81(93)67-45-43-65-76-72(90(59-39-31-55(32-40-59)87(15,16)17)60-41-33-56(34-42-60)88(18,19)20)48-70-74-68(82(94)92(84(70)96)80-63(51(5)6)25-22-26-64(80)52(7)8)46-44-66(78(74)76)75-71(47-69(83(91)95)73(67)77(65)75)89(57-35-27-53(28-36-57)85(9,10)11)58-37-29-54(30-38-58)86(12,13)14/h21-52H,1-20H3
• InChIKey: PBSAXQAUODOKBH-UHFFFAOYSA-N
• XLogP: 23.96
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1269.73
LogP ≤ 5	23.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 172537005) is 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc5c6c(ccc(c7c(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.

What is the InChIKey of 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The InChIKey is PBSAXQAUODOKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H92N4O4/c1-49(2)61-23-21-24-62(50(3)4)79(61)91-81(93)67-45-43-65-76-72(90(59-39-31-55(32-40-59)87(15,16)17)60-41-33-56(34-42-60)88(18,19)20)48-70-74-68(82(94)92(84(70)96)80-63(51(5)6)25-22-26-64(80)52(7)8)46-44-66(78(74)76)75-71(47-69(83(91)95)73(67)77(65)75)89(57-35-27-53(28-36-57)85(9,10)11)58-37-29-54(30-38-58)86(12,13)14/h21-52H,1-20H3.

What are the key properties of 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 1269.73 g/mol, XLogP of 23.96, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,22-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 172537005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).