30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione

C100H75NO6 — CID 101123758

About 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione

30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione (PubChem CID 101123758) has the molecular formula C100H75NO6 and a molecular weight of 1386.70 g/mol. Its IUPAC name is 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione.

Molecular Properties

• Compound Name: 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione
• PubChem CID: 101123758
• Molecular Formula: C100H75NO6
• Molecular Weight: 1386.70 g/mol
• Exact Mass: 1385.56
• IUPAC Name: 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4ccc5c6ccc7c8c(cc(-c9ccc(C%10=C(c%11ccccc%11)C(=O)C(c%11ccccc%11)=C%10c%10ccccc%10)cc9)c(c9ccc(c%10c(Oc%11ccc(C(C)(C)C)cc%11)cc(c2c3%10)C1=O)c4c59)c86)-c1ccccc1C7=O
• InChI: InChI=1S/C100H75NO6/c1-54(2)65-31-22-32-66(55(3)4)94(65)101-97(104)77-52-79(106-63-41-37-61(38-42-63)99(5,6)7)90-72-47-45-68-69-46-50-74-88-76(67-29-20-21-30-70(67)95(74)102)51-75(56-33-35-60(36-34-56)82-81(57-23-14-11-15-24-57)83(58-25-16-12-17-26-58)96(103)84(82)59-27-18-13-19-28-59)87(92(69)88)71-48-49-73(86(72)85(68)71)91-80(53-78(98(101)105)89(77)93(90)91)107-64-43-39-62(40-44-64)100(8,9)10/h11-55H,1-10H3
• InChIKey: ZGGDQVOHFFQTTJ-UHFFFAOYSA-N
• XLogP: 25.84
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.70
LogP ≤ 5	25.84
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione?

The IUPAC name of 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione (CID 101123758) is 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione.

What is the SMILES notation for 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione?

The canonical SMILES for 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4ccc5c6ccc7c8c(cc(-c9ccc(C%10=C(c%11ccccc%11)C(=O)C(c%11ccccc%11)=C%10c%10ccccc%10)cc9)c(c9ccc(c%10c(Oc%11ccc(C(C)(C)C)cc%11)cc(c2c3%10)C1=O)c4c59)c86)-c1ccccc1C7=O.

What is the InChIKey of 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione?

The InChIKey is ZGGDQVOHFFQTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H75NO6/c1-54(2)65-31-22-32-66(55(3)4)94(65)101-97(104)77-52-79(106-63-41-37-61(38-42-63)99(5,6)7)90-72-47-45-68-69-46-50-74-88-76(67-29-20-21-30-70(67)95(74)102)51-75(56-33-35-60(36-34-56)82-81(57-23-14-11-15-24-57)83(58-25-16-12-17-26-58)96(103)84(82)59-27-18-13-19-28-59)87(92(69)88)71-48-49-73(86(72)85(68)71)91-80(53-78(98(101)105)89(77)93(90)91)107-64-43-39-62(40-44-64)100(8,9)10/h11-55H,1-10H3.

What are the key properties of 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione?

30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione has a molecular weight of 1386.70 g/mol, XLogP of 25.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 30,38-bis(4-tert-butylphenoxy)-26-[2,6-di(propan-2-yl)phenyl]-40-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-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-octadecaene-12,25,27-trione is sourced from PubChem (CID 101123758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).