29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione

C68H47NO3 — CID 164528524

IUPAC29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc5c6cc7c(cc6n6c8cc9c(cc8c(c4oc(c1)c23)c56)C1c2ccccc2C12c1ccccc1C2C9=O)C(=O)C1c2ccccc2C12c1ccccc1C72
InChIInChI=1S/C68H47NO3/c1-65(2,3)33-23-32-24-34(66(4,5)6)26-54-55(32)40(25-33)46-29-43-39-27-41-44(62(70)59-37-17-9-13-21-50(37)67(59)48-19-11-7-15-35(48)57(41)67)30-52(39)69-53-31-45-42(28-47(53)56(61(43)69)64(46)72-54)58-36-16-8-12-20-49(36)68(58)51-22-14-10-18-38(51)60(68)63(45)71/h7-31,57-60H,1-6H3
InChIKeyGHTRVLUIWXBERW-UHFFFAOYSA-N
MW926.13 g/mol
LogP15.93
Rot. Bonds

About 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione

29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione (PubChem CID 164528524) has the molecular formula C68H47NO3 and a molecular weight of 926.13 g/mol. Its IUPAC name is 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione.

Molecular Properties

Compound Name29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione
PubChem CID164528524
Molecular FormulaC68H47NO3
Molecular Weight926.13 g/mol
Exact Mass925.36
IUPAC Name29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione
SMILESCC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc5c6cc7c(cc6n6c8cc9c(cc8c(c4oc(c1)c23)c56)C1c2ccccc2C12c1ccccc1C2C9=O)C(=O)C1c2ccccc2C12c1ccccc1C72
InChIInChI=1S/C68H47NO3/c1-65(2,3)33-23-32-24-34(66(4,5)6)26-54-55(32)40(25-33)46-29-43-39-27-41-44(62(70)59-37-17-9-13-21-50(37)67(59)48-19-11-7-15-35(48)57(41)67)30-52(39)69-53-31-45-42(28-47(53)56(61(43)69)64(46)72-54)58-36-16-8-12-20-49(36)68(58)51-22-14-10-18-38(51)60(68)63(45)71/h7-31,57-60H,1-6H3
InChIKeyGHTRVLUIWXBERW-UHFFFAOYSA-N
XLogP15.93
TPSA51.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.13
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione?
The IUPAC name of 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione (CID 164528524) is 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione.
What is the SMILES notation for 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione?
The canonical SMILES for 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione is CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc5c6cc7c(cc6n6c8cc9c(cc8c(c4oc(c1)c23)c56)C1c2ccccc2C12c1ccccc1C2C9=O)C(=O)C1c2ccccc2C12c1ccccc1C72.
What is the InChIKey of 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione?
The InChIKey is GHTRVLUIWXBERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47NO3/c1-65(2,3)33-23-32-24-34(66(4,5)6)26-54-55(32)40(25-33)46-29-43-39-27-41-44(62(70)59-37-17-9-13-21-50(37)67(59)48-19-11-7-15-35(48)57(41)67)30-52(39)69-53-31-45-42(28-47(53)56(61(43)69)64(46)72-54)58-36-16-8-12-20-49(36)68(58)51-22-14-10-18-38(51)60(68)63(45)71/h7-31,57-60H,1-6H3.
What are the key properties of 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione?
29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione has a molecular weight of 926.13 g/mol, XLogP of 15.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 29,33-ditert-butyl-26-oxa-1-azaoctadecacyclo[36.22.1.127,31.02,23.04,21.06,13.07,12.013,20.014,19.024,61.025,36.039,60.041,58.042,49.043,48.049,56.050,55.035,62]dohexaconta-2,4(21),7,9,11,14,16,18,22,24(61),25(36),27,29,31,33,35(62),37,39,41(58),43,45,47,50,52,54,59-hexacosaene-5,57-dione is sourced from PubChem (CID 164528524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).