7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C92H97IN2O8 — CID 102324777

About 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 102324777) has the molecular formula C92H97IN2O8 and a molecular weight of 1485.70 g/mol. Its IUPAC name is 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• PubChem CID: 102324777
• Molecular Formula: C92H97IN2O8
• Molecular Weight: 1485.70 g/mol
• Exact Mass: 1484.63
• IUPAC Name: 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• SMILES: CC(C)(C)CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2ccc(I)cc2)C7=O)C(=O)N(c2ccccc2)C3=O)cc1
• InChI: InChI=1S/C92H97IN2O8/c1-85(2,3)50-89(13,14)54-26-38-61(39-27-54)100-69-46-65-73-66(82(97)94(81(65)96)59-24-22-21-23-25-59)47-70(101-62-40-28-55(29-41-62)90(15,16)51-86(4,5)6)76-78-72(103-64-44-32-57(33-45-64)92(19,20)53-88(10,11)12)49-68-74-67(83(98)95(84(68)99)60-36-34-58(93)35-37-60)48-71(77(80(74)78)75(69)79(73)76)102-63-42-30-56(31-43-63)91(17,18)52-87(7,8)9/h21-49H,50-53H2,1-20H3
• InChIKey: FFDOHRUHNZATIV-UHFFFAOYSA-N
• XLogP: 25.97
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1485.70
LogP ≤ 5	25.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 102324777) is 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CC(C)(C)CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)CC(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2ccc(I)cc2)C7=O)C(=O)N(c2ccccc2)C3=O)cc1.

What is the InChIKey of 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The InChIKey is FFDOHRUHNZATIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H97IN2O8/c1-85(2,3)50-89(13,14)54-26-38-61(39-27-54)100-69-46-65-73-66(82(97)94(81(65)96)59-24-22-21-23-25-59)47-70(101-62-40-28-55(29-41-62)90(15,16)51-86(4,5)6)76-78-72(103-64-44-32-57(33-45-64)92(19,20)53-88(10,11)12)49-68-74-67(83(98)95(84(68)99)60-36-34-58(93)35-37-60)48-71(77(80(74)78)75(69)79(73)76)102-63-42-30-56(31-43-63)91(17,18)52-87(7,8)9/h21-49H,50-53H2,1-20H3.

What are the key properties of 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 1485.70 g/mol, XLogP of 25.97, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-iodophenyl)-18-phenyl-11,14,22,26-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102324777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).