2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione

C90H95N3O12 — CID 50923503

IUPAC2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione
SMILESCCOc1c2cc(C(C)(C)C)cc1Cc1cc(N3C(=O)c4ccccc4C3=O)cc3c1OCc1cc(cc([N+](=O)[O-])c1)COc1c(cc(N4C(=O)c5ccccc5C4=O)cc1Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cc(C(C)(C)C)cc(c1OCC)C3)Cc1cc(C(C)(C)C)cc(c1OCC)C2
InChIInChI=1S/C90H95N3O12/c1-17-100-77-54-32-55-39-67(88(8,9)10)43-59(78(55)101-18-2)35-64-48-71(92-85(96)75-27-23-24-28-76(75)86(92)97)49-65-37-61-45-69(90(14,15)16)41-57(80(61)103-20-4)33-56-40-68(89(11,12)13)44-60(79(56)102-19-3)36-63-47-70(91-83(94)73-25-21-22-26-74(73)84(91)95)46-62(34-58(77)42-66(38-54)87(5,6)7)81(63)104-50-52-29-53(51-105-82(64)65)31-72(30-52)93(98)99/h21-31,38-49H,17-20,32-37,50-51H2,1-16H3
InChIKeyIUYTULSCWGGQHF-UHFFFAOYSA-N
MW1410.76 g/mol
LogP19.31
Rot. Bonds11

About 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione

2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione (PubChem CID 50923503) has the molecular formula C90H95N3O12 and a molecular weight of 1410.76 g/mol. Its IUPAC name is 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione
PubChem CID50923503
Molecular FormulaC90H95N3O12
Molecular Weight1410.76 g/mol
Exact Mass1409.69
IUPAC Name2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione
SMILESCCOc1c2cc(C(C)(C)C)cc1Cc1cc(N3C(=O)c4ccccc4C3=O)cc3c1OCc1cc(cc([N+](=O)[O-])c1)COc1c(cc(N4C(=O)c5ccccc5C4=O)cc1Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cc(C(C)(C)C)cc(c1OCC)C3)Cc1cc(C(C)(C)C)cc(c1OCC)C2
InChIInChI=1S/C90H95N3O12/c1-17-100-77-54-32-55-39-67(88(8,9)10)43-59(78(55)101-18-2)35-64-48-71(92-85(96)75-27-23-24-28-76(75)86(92)97)49-65-37-61-45-69(90(14,15)16)41-57(80(61)103-20-4)33-56-40-68(89(11,12)13)44-60(79(56)102-19-3)36-63-47-70(91-83(94)73-25-21-22-26-74(73)84(91)95)46-62(34-58(77)42-66(38-54)87(5,6)7)81(63)104-50-52-29-53(51-105-82(64)65)31-72(30-52)93(98)99/h21-31,38-49H,17-20,32-37,50-51H2,1-16H3
InChIKeyIUYTULSCWGGQHF-UHFFFAOYSA-N
XLogP19.31
TPSA173.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.76
LogP ≤ 519.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione?
The IUPAC name of 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione (CID 50923503) is 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione is CCOc1c2cc(C(C)(C)C)cc1Cc1cc(N3C(=O)c4ccccc4C3=O)cc3c1OCc1cc(cc([N+](=O)[O-])c1)COc1c(cc(N4C(=O)c5ccccc5C4=O)cc1Cc1cc(C(C)(C)C)cc(c1OCC)Cc1cc(C(C)(C)C)cc(c1OCC)C3)Cc1cc(C(C)(C)C)cc(c1OCC)C2.
What is the InChIKey of 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione?
The InChIKey is IUYTULSCWGGQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H95N3O12/c1-17-100-77-54-32-55-39-67(88(8,9)10)43-59(78(55)101-18-2)35-64-48-71(92-85(96)75-27-23-24-28-76(75)86(92)97)49-65-37-61-45-69(90(14,15)16)41-57(80(61)103-20-4)33-56-40-68(89(11,12)13)44-60(79(56)102-19-3)36-63-47-70(91-83(94)73-25-21-22-26-74(73)84(91)95)46-62(34-58(77)42-66(38-54)87(5,6)7)81(63)104-50-52-29-53(51-105-82(64)65)31-72(30-52)93(98)99/h21-31,38-49H,17-20,32-37,50-51H2,1-16H3.
What are the key properties of 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione?
2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione has a molecular weight of 1410.76 g/mol, XLogP of 19.31, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,11,23,29-tetratert-butyl-35-(1,3-dioxoisoindol-2-yl)-49,50,51,52-tetraethoxy-42-nitro-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3,5,7(52),9(51),10,12,15,17,19(47),21,23,25(50),27(49),28,30,33(37),34,40,42,44(48)-henicosaen-17-yl]isoindole-1,3-dione is sourced from PubChem (CID 50923503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).