11,22-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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

C82H68N8O4 — CID 71814362

About 11,22-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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 71814362) has the molecular formula C82H68N8O4 and a molecular weight of 1229.50 g/mol. Its IUPAC name is 11,22-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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: 71814362
• Molecular Formula: C82H68N8O4
• Molecular Weight: 1229.50 g/mol
• Exact Mass: 1228.54
• IUPAC Name: 11,22-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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: CCCCCCCCN1C(=O)c2ccc3c4c(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)cc5c6c(ccc(c7c(-c8ccc(-c9cc(-c%10ccccn%10)nc(-c%10ccccn%10)c9)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O
• InChI: InChI=1S/C82H68N8O4/c1-3-5-7-9-11-21-43-89-79(91)59-37-35-57-74-62(54-33-29-52(30-34-54)56-47-71(67-25-15-19-41-85-67)88-72(48-56)68-26-16-20-42-86-68)50-64-76-60(80(92)90(82(64)94)44-22-12-10-8-6-4-2)38-36-58(78(74)76)73-61(49-63(81(89)93)75(59)77(57)73)53-31-27-51(28-32-53)55-45-69(65-23-13-17-39-83-65)87-70(46-55)66-24-14-18-40-84-66/h13-20,23-42,45-50H,3-12,21-22,43-44H2,1-2H3
• InChIKey: XCKOCXKXRYGXJD-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 152.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.50
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 11,22-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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 71814362) is 11,22-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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 CCCCCCCCN1C(=O)c2ccc3c4c(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)cc5c6c(ccc(c7c(-c8ccc(-c9cc(-c%10ccccn%10)nc(-c%10ccccn%10)c9)cc8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O.

What is the InChIKey of 11,22-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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 XCKOCXKXRYGXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H68N8O4/c1-3-5-7-9-11-21-43-89-79(91)59-37-35-57-74-62(54-33-29-52(30-34-54)56-47-71(67-25-15-19-41-85-67)88-72(48-56)68-26-16-20-42-86-68)50-64-76-60(80(92)90(82(64)94)44-22-12-10-8-6-4-2)38-36-58(78(74)76)73-61(49-63(81(89)93)75(59)77(57)73)53-31-27-51(28-32-53)55-45-69(65-23-13-17-39-83-65)87-70(46-55)66-24-14-18-40-84-66/h13-20,23-42,45-50H,3-12,21-22,43-44H2,1-2H3.

What are the key properties of 11,22-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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 1229.50 g/mol, XLogP of 19.36, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11,22-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-7,18-dioctyl-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 71814362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).