2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione

C64H64N4O12 — CID 11491664

IUPAC2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione
SMILESC=CCOc1c2cc([N+](=O)[O-])cc1Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Cc1cc([N+](=O)[O-])cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C64H64N4O12/c1-9-23-77-57-43-27-39-31-47(63(3,4)5)33-41(55(39)79-25-15-21-65-59(69)51-17-11-12-18-52(51)60(65)70)29-45-37-50(68(75)76)38-46(58(45)78-24-10-2)30-42-34-48(64(6,7)8)32-40(28-44(57)36-49(35-43)67(73)74)56(42)80-26-16-22-66-61(71)53-19-13-14-20-54(53)62(66)72/h9-14,17-20,31-38H,1-2,15-16,21-30H2,3-8H3
InChIKeyFBPSTCAIMLPSOX-UHFFFAOYSA-N
MW1081.23 g/mol
LogP12.03
Rot. Bonds18

About 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione

2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione (PubChem CID 11491664) has the molecular formula C64H64N4O12 and a molecular weight of 1081.23 g/mol. Its IUPAC name is 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione
PubChem CID11491664
Molecular FormulaC64H64N4O12
Molecular Weight1081.23 g/mol
Exact Mass1080.45
IUPAC Name2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione
SMILESC=CCOc1c2cc([N+](=O)[O-])cc1Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Cc1cc([N+](=O)[O-])cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C64H64N4O12/c1-9-23-77-57-43-27-39-31-47(63(3,4)5)33-41(55(39)79-25-15-21-65-59(69)51-17-11-12-18-52(51)60(65)70)29-45-37-50(68(75)76)38-46(58(45)78-24-10-2)30-42-34-48(64(6,7)8)32-40(28-44(57)36-49(35-43)67(73)74)56(42)80-26-16-22-66-61(71)53-19-13-14-20-54(53)62(66)72/h9-14,17-20,31-38H,1-2,15-16,21-30H2,3-8H3
InChIKeyFBPSTCAIMLPSOX-UHFFFAOYSA-N
XLogP12.03
TPSA197.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.23
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione (CID 11491664) is 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione is C=CCOc1c2cc([N+](=O)[O-])cc1Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)Cc1cc([N+](=O)[O-])cc(c1OCC=C)Cc1cc(C(C)(C)C)cc(c1OCCCN1C(=O)c3ccccc3C1=O)C2.
What is the InChIKey of 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione?
The InChIKey is FBPSTCAIMLPSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64N4O12/c1-9-23-77-57-43-27-39-31-47(63(3,4)5)33-41(55(39)79-25-15-21-65-59(69)51-17-11-12-18-52(51)60(65)70)29-45-37-50(68(75)76)38-46(58(45)78-24-10-2)30-42-34-48(64(6,7)8)32-40(28-44(57)36-49(35-43)67(73)74)56(42)80-26-16-22-66-61(71)53-19-13-14-20-54(53)62(66)72/h9-14,17-20,31-38H,1-2,15-16,21-30H2,3-8H3.
What are the key properties of 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione?
2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione has a molecular weight of 1081.23 g/mol, XLogP of 12.03, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[11,23-ditert-butyl-27-[3-(1,3-dioxoisoindol-2-yl)propoxy]-5,17-dinitro-26,28-bis(prop-2-enoxy)-25-pentacyclo[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-dodecaenyl]oxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 11491664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).