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

C41H35N3O — CID 171402684

IUPAC23,26,29-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
SMILESO=C1c2ccccc2-c2c1cc1c3c4c(ncc3n3c5cnc6c(c5c2c13)C1CC2CC(CC6C2)C1)C1CC2CC(C1)CC4C2
InChIInChI=1S/C41H35N3O/c45-41-27-4-2-1-3-26(27)34-29(41)15-28-35-30(16-42-38-24-11-18-5-19(12-24)8-22(7-18)32(35)38)44-31-17-43-39-25-13-20-6-21(14-25)10-23(9-20)33(39)36(31)37(34)40(28)44/h1-4,15-25H,5-14H2
InChIKeyQTQXGVJMVMBWIQ-UHFFFAOYSA-N
MW585.75 g/mol
LogP9.62
Rot. Bonds

About 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

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 (PubChem CID 171402684) has the molecular formula C41H35N3O and a molecular weight of 585.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23,26,29-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
PubChem CID171402684
Molecular FormulaC41H35N3O
Molecular Weight585.75 g/mol
Exact Mass585.28
IUPAC Name23,26,29-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
SMILESO=C1c2ccccc2-c2c1cc1c3c4c(ncc3n3c5cnc6c(c5c2c13)C1CC2CC(CC6C2)C1)C1CC2CC(C1)CC4C2
InChIInChI=1S/C41H35N3O/c45-41-27-4-2-1-3-26(27)34-29(41)15-28-35-30(16-42-38-24-11-18-5-19(12-24)8-22(7-18)32(35)38)44-31-17-43-39-25-13-20-6-21(14-25)10-23(9-20)33(39)36(31)37(34)40(28)44/h1-4,15-25H,5-14H2
InChIKeyQTQXGVJMVMBWIQ-UHFFFAOYSA-N
XLogP9.62
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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-(4-phenylphenyl)-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-2,4,13,15,17,19(33),20,29,31-nonaene
CID 171402831
17-(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-2,4,13,15,17,19(33),20,29,31-nonaen-17-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-2,4,13,15,17,19(33),20,29,31-nonaene
CID 171402978
31,31-dimethyl-12,15,18-triazatetradecacyclo[27.13.1.14,8.16,10.120,24.122,26.132,36.02,14.03,11.015,43.016,28.019,27.030,41.040,44]octatetraconta-1(42),2,11,13,16,18,27,29(43),30(41),32,34,36(44),37,39-tetradecaene
CID 171402792
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
9-(2,6-diphenylphenyl)-9,23,26,29-tetrazatridecacyclo[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-dodecaene
CID 171402869
17,17,32,32,39,39-hexamethyl-1,4,41-triazatridecacyclo[27.14.1.16,10.18,12.118,22.02,14.05,13.015,44.016,27.030,43.031,40.033,38.026,45]heptatetraconta-2,4,13,15(44),16(27),18,20,22(45),23,25,28,30,33,35,37,40,42-heptadecaene
CID 164528184
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
17,19-bis(2,6-dimethylphenyl)-1,4,18,20,34-pentazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15(37),16(21),17,19,22,24,33,35-undecaene
CID 171402774
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccccc2-c2c1cc1c3c4c(ncc3n3c5cnc6c(c5c2c13)C1CC2CC(CC6C2)C1)C1CC2CC(C1)CC4C2.
What is the InChIKey of 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?
The InChIKey is QTQXGVJMVMBWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N3O/c45-41-27-4-2-1-3-26(27)34-29(41)15-28-35-30(16-42-38-24-11-18-5-19(12-24)8-22(7-18)32(35)38)44-31-17-43-39-25-13-20-6-21(14-25)10-23(9-20)33(39)36(31)37(34)40(28)44/h1-4,15-25H,5-14H2.
What are the key properties of 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?
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 has a molecular weight of 585.75 g/mol, XLogP of 9.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171402684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).