24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one

C42H35N3O2 — CID 167116489

IUPAC24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one
SMILESO=c1c2ccccc2oc2cc3c4c5c(ncc4n4c6cnc7c(c6c(c12)c34)C1CC2CC(CC7C2)C1)C1CC2CC3CC5CC23C1
InChIInChI=1S/C42H35N3O2/c46-41-26-3-1-2-4-30(26)47-31-13-27-34-28(16-44-39-23-11-25-12-24-10-22(33(34)39)14-42(24,25)15-23)45-29-17-43-38-21-8-18-5-19(9-21)7-20(6-18)32(38)35(29)37(36(31)41)40(27)45/h1-4,13,16-25H,5-12,14-15H2
InChIKeyFUXGHZDNCKDOIB-UHFFFAOYSA-N
MW613.76 g/mol
LogP9.67
Rot. Bonds

About 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one

24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one (PubChem CID 167116489) has the molecular formula C42H35N3O2 and a molecular weight of 613.76 g/mol. Its IUPAC name is 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one.

Molecular Properties

Compound Name24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one
PubChem CID167116489
Molecular FormulaC42H35N3O2
Molecular Weight613.76 g/mol
Exact Mass613.27
IUPAC Name24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one
SMILESO=c1c2ccccc2oc2cc3c4c5c(ncc4n4c6cnc7c(c6c(c12)c34)C1CC2CC(CC7C2)C1)C1CC2CC3CC5CC23C1
InChIInChI=1S/C42H35N3O2/c46-41-26-3-1-2-4-30(26)47-31-13-27-34-28(16-44-39-23-11-25-12-24-10-22(33(34)39)14-42(24,25)15-23)45-29-17-43-38-21-8-18-5-19(9-21)7-20(6-18)32(38)35(29)37(36(31)41)40(27)45/h1-4,13,16-25H,5-12,14-15H2
InChIKeyFUXGHZDNCKDOIB-UHFFFAOYSA-N
XLogP9.67
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one with MolForge

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Related Compounds

10-oxa-24,27,30-triazatridecacyclo[25.13.1.116,20.118,22.132,36.134,38.02,11.03,8.013,41.014,26.015,23.028,40.031,39]pentatetraconta-1(41),2(11),3,5,7,12,14,23,25,28,30,39-dodecaen-9-one
CID 171402724
17,17-dimethyl-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-24-one
CID 167116413
16,18-di(dibenzofuran-1-yl)-1,4,30-triazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15(33),16,18,20,29,31-nonaene
CID 171402800
17-(2,6-dimethylphenyl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116470
36,46-diphenyl-13,16,19,36,46-pentazahexadecacyclo[28.17.1.14,7.16,11.121,25.123,27.02,15.03,12.06,9.016,48.017,29.020,28.032,47.033,45.035,43.037,42]dopentaconta-1(47),2,12,14,17,19,28,30(48),31,33(45),34,37,39,41,43-pentadecaene
CID 164528180
16-(9,9'-spirobi[fluorene]-4'-yl)-18-tetraphenylen-1-yl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene
CID 167116312
17-(9,9-dimethylfluoren-4-yl)-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15(34),16,18,20,30,32-nonaene
CID 167116406
6-tert-butyl-5-methyl-10-oxa-1,4,31-triazaundecacyclo[17.14.1.122,25.124,29.02,7.08,34.09,17.011,16.020,33.021,30.024,27]hexatriaconta-2,4,6,8,11,13,15,17,19(34),20,30,32-dodecaene
CID 164527822
23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.03,8.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),3,5,7,11,13,22,24,27,29,38-dodecaen-9-one
CID 171402684
17-dibenzofuran-3-yl-1,4-diazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20(32),21(29),30-nonaene
CID 171402894
20,20-dimethyl-10-oxa-33,36,39-triazahexadecacyclo[39.6.6.14,36.125,29.127,31.02,40.03,37.06,21.07,19.09,17.011,16.023,35.024,32.042,47.048,53.022,54]hexapentaconta-2,4,6(21),7(19),8,11,13,15,17,22(54),23,32,34,37,39,42,44,46,48,50,52-henicosaene
CID 167116724
spiro[23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.04,9.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),4,6,8,11,13,22,24,27,29,38-dodecaene-3,9'-fluorene]
CID 171402784

Frequently Asked Questions

What is the IUPAC name of 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one?
The IUPAC name of 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one (CID 167116489) is 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one.
What is the SMILES notation for 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one?
The canonical SMILES for 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one is O=c1c2ccccc2oc2cc3c4c5c(ncc4n4c6cnc7c(c6c(c12)c34)C1CC2CC(CC7C2)C1)C1CC2CC3CC5CC23C1.
What is the InChIKey of 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one?
The InChIKey is FUXGHZDNCKDOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N3O2/c46-41-26-3-1-2-4-30(26)47-31-13-27-34-28(16-44-39-23-11-25-12-24-10-22(33(34)39)14-42(24,25)15-23)45-29-17-43-38-21-8-18-5-19(9-21)7-20(6-18)32(38)35(29)37(36(31)41)40(27)45/h1-4,13,16-25H,5-12,14-15H2.
What are the key properties of 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one?
24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one has a molecular weight of 613.76 g/mol, XLogP of 9.67, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-oxa-1,4,39-triazatetradecacyclo[25.14.1.16,10.18,12.130,33.132,37.02,14.05,13.015,42.016,25.018,23.028,41.029,38.032,35]hexatetraconta-2,4,13,15(42),16(25),18,20,22,26,28,38,40-dodecaen-17-one is sourced from PubChem (CID 167116489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).