2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione

C84H84N4O12S4 — CID 139243935

IUPAC2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione
SMILESCC(C)(C)c1cc2c(OCCCN3C(=O)c4ccccc4C3=O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)S2
InChIInChI=1S/C84H84N4O12S4/c1-81(2,3)49-41-61-69(97-37-21-33-85-73(89)53-25-13-14-26-54(53)74(85)90)62(42-49)102-64-44-51(83(7,8)9)46-66(71(64)99-39-23-35-87-77(93)57-29-17-18-30-58(57)78(87)94)104-68-48-52(84(10,11)12)47-67(72(68)100-40-24-36-88-79(95)59-31-19-20-32-60(59)80(88)96)103-65-45-50(82(4,5)6)43-63(101-61)70(65)98-38-22-34-86-75(91)55-27-15-16-28-56(55)76(86)92/h13-20,25-32,41-48H,21-24,33-40H2,1-12H3
InChIKeyHITVOPBZNGJLFO-UHFFFAOYSA-N
MW1469.88 g/mol
LogP18.06
Rot. Bonds20

About 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione

2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione (PubChem CID 139243935) has the molecular formula C84H84N4O12S4 and a molecular weight of 1469.88 g/mol. Its IUPAC name is 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione
PubChem CID139243935
Molecular FormulaC84H84N4O12S4
Molecular Weight1469.88 g/mol
Exact Mass1468.50
IUPAC Name2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione
SMILESCC(C)(C)c1cc2c(OCCCN3C(=O)c4ccccc4C3=O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)S2
InChIInChI=1S/C84H84N4O12S4/c1-81(2,3)49-41-61-69(97-37-21-33-85-73(89)53-25-13-14-26-54(53)74(85)90)62(42-49)102-64-44-51(83(7,8)9)46-66(71(64)99-39-23-35-87-77(93)57-29-17-18-30-58(57)78(87)94)104-68-48-52(84(10,11)12)47-67(72(68)100-40-24-36-88-79(95)59-31-19-20-32-60(59)80(88)96)103-65-45-50(82(4,5)6)43-63(101-61)70(65)98-38-22-34-86-75(91)55-27-15-16-28-56(55)76(86)92/h13-20,25-32,41-48H,21-24,33-40H2,1-12H3
InChIKeyHITVOPBZNGJLFO-UHFFFAOYSA-N
XLogP18.06
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.88
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione (CID 139243935) is 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione is CC(C)(C)c1cc2c(OCCCN3C(=O)c4ccccc4C3=O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)S2.
What is the InChIKey of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione?
The InChIKey is HITVOPBZNGJLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H84N4O12S4/c1-81(2,3)49-41-61-69(97-37-21-33-85-73(89)53-25-13-14-26-54(53)74(85)90)62(42-49)102-64-44-51(83(7,8)9)46-66(71(64)99-39-23-35-87-77(93)57-29-17-18-30-58(57)78(87)94)104-68-48-52(84(10,11)12)47-67(72(68)100-40-24-36-88-79(95)59-31-19-20-32-60(59)80(88)96)103-65-45-50(82(4,5)6)43-63(101-61)70(65)98-38-22-34-86-75(91)55-27-15-16-28-56(55)76(86)92/h13-20,25-32,41-48H,21-24,33-40H2,1-12H3.
What are the key properties of 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione?
2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione has a molecular weight of 1469.88 g/mol, XLogP of 18.06, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-(1,3-dioxoisoindol-2-yl)propoxy]-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]propyl]isoindole-1,3-dione is sourced from PubChem (CID 139243935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).