2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione

C66H74N2O8S4 — CID 102157255

About 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione

2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione (PubChem CID 102157255) has the molecular formula C66H74N2O8S4 and a molecular weight of 1151.59 g/mol. Its IUPAC name is 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione
• PubChem CID: 102157255
• Molecular Formula: C66H74N2O8S4
• Molecular Weight: 1151.59 g/mol
• Exact Mass: 1150.43
• IUPAC Name: 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione
• SMILES: CCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCCC)Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)S2
• InChI: InChI=1S/C66H74N2O8S4/c1-15-27-73-55-47-31-39(63(3,4)5)32-48(55)78-52-36-42(66(12,13)14)38-54(58(52)76-30-26-68-61(71)45-23-19-20-24-46(45)62(68)72)80-50-34-40(64(6,7)8)33-49(56(50)74-28-16-2)79-53-37-41(65(9,10)11)35-51(77-47)57(53)75-29-25-67-59(69)43-21-17-18-22-44(43)60(67)70/h17-24,31-38H,15-16,25-30H2,1-14H3
• InChIKey: NTYLOQUONZUDKV-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 111.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.59
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione (CID 102157255) is 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione is CCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCCC)Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)S2.

What is the InChIKey of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione?

The InChIKey is NTYLOQUONZUDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74N2O8S4/c1-15-27-73-55-47-31-39(63(3,4)5)32-48(55)78-52-36-42(66(12,13)14)38-54(58(52)76-30-26-68-61(71)45-23-19-20-24-46(45)62(68)72)80-50-34-40(64(6,7)8)33-49(56(50)74-28-16-2)79-53-37-41(65(9,10)11)35-51(77-47)57(53)75-29-25-67-59(69)43-21-17-18-22-44(43)60(67)70/h17-24,31-38H,15-16,25-30H2,1-14H3.

What are the key properties of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione?

2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione has a molecular weight of 1151.59 g/mol, XLogP of 16.72, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 102157255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).