4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid

C86H77NO7 — CID 102209643

About 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid

4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid (PubChem CID 102209643) has the molecular formula C86H77NO7 and a molecular weight of 1236.56 g/mol. Its IUPAC name is 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid
• PubChem CID: 102209643
• Molecular Formula: C86H77NO7
• Molecular Weight: 1236.56 g/mol
• Exact Mass: 1235.57
• IUPAC Name: 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4ccc5c6ccc7c8c(cc(-c9ccc(C(=O)O)cc9)c(c9ccc(c%10c(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)cc(c2c3%10)C1=O)c4c59)c86)-c1ccccc1C7=O
• InChI: InChI=1S/C86H77NO7/c1-45(2)53-20-17-21-54(46(3)4)78(53)87-80(89)65-41-67(93-51-30-26-49(27-31-51)85(11,12)43-83(5,6)7)74-60-36-34-56-57-35-39-62-72-64(55-18-15-16-19-58(55)79(62)88)40-63(47-22-24-48(25-23-47)82(91)92)71(76(57)72)59-37-38-61(70(60)69(56)59)75-68(42-66(81(87)90)73(65)77(74)75)94-52-32-28-50(29-33-52)86(13,14)44-84(8,9)10/h15-42,45-46H,43-44H2,1-14H3,(H,91,92)
• InChIKey: DGICAFROKRJDEE-UHFFFAOYSA-N
• XLogP: 23.27
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.56
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	1
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 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid?

The IUPAC name of 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid (CID 102209643) is 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid.

What is the SMILES notation for 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid?

The canonical SMILES for 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4ccc5c6ccc7c8c(cc(-c9ccc(C(=O)O)cc9)c(c9ccc(c%10c(Oc%11ccc(C(C)(C)CC(C)(C)C)cc%11)cc(c2c3%10)C1=O)c4c59)c86)-c1ccccc1C7=O.

What is the InChIKey of 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid?

The InChIKey is DGICAFROKRJDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H77NO7/c1-45(2)53-20-17-21-54(46(3)4)78(53)87-80(89)65-41-67(93-51-30-26-49(27-31-51)85(11,12)43-83(5,6)7)74-60-36-34-56-57-35-39-62-72-64(55-18-15-16-19-58(55)79(62)88)40-63(47-22-24-48(25-23-47)82(91)92)71(76(57)72)59-37-38-61(70(60)69(56)59)75-68(42-66(81(87)90)73(65)77(74)75)94-52-32-28-50(29-33-52)86(13,14)44-84(8,9)10/h15-42,45-46H,43-44H2,1-14H3,(H,91,92).

What are the key properties of 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid?

4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid has a molecular weight of 1236.56 g/mol, XLogP of 23.27, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[26-[2,6-di(propan-2-yl)phenyl]-12,25,27-trioxo-30,38-bis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-26-azaundecacyclo[18.14.2.22,5.221,24.03,16.04,13.06,11.017,35.022,31.023,28.032,36]tetraconta-1(34),2(40),3(16),4(13),5(39),6,8,10,14,17(35),18,20(36),21(38),22,24(37),28,30,32-octadecaen-40-yl]benzoic acid is sourced from PubChem (CID 102209643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).