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

C58H45N3O2 — CID 171402800

IUPAC16,18-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
SMILESc1ccc2c(c1)oc1cccc(-c3cc(-c4cccc5oc6ccccc6c45)c4c5c6c(ncc5n5c7cnc8c(c7c3c45)C3CC4CC(CC8C4)C3)C3CC4CC(C3)CC6C4)c12
InChIInChI=1S/C58H45N3O2/c1-3-11-44-38(7-1)50-36(9-5-13-46(50)62-44)40-25-41(37-10-6-14-47-51(37)39-8-2-4-12-45(39)63-47)53-55-43(27-60-57-35-23-30-16-31(24-35)20-33(19-30)49(55)57)61-42-26-59-56-34-21-28-15-29(22-34)18-32(17-28)48(56)54(42)52(40)58(53)61/h1-14,25-35H,15-24H2
InChIKeyQLRPHHUQMHELTB-UHFFFAOYSA-N
MW816.02 g/mol
LogP15.54
Rot. Bonds2

About 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

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 (PubChem CID 171402800) has the molecular formula C58H45N3O2 and a molecular weight of 816.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,18-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
PubChem CID171402800
Molecular FormulaC58H45N3O2
Molecular Weight816.02 g/mol
Exact Mass815.35
IUPAC Name16,18-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
SMILESc1ccc2c(c1)oc1cccc(-c3cc(-c4cccc5oc6ccccc6c45)c4c5c6c(ncc5n5c7cnc8c(c7c3c45)C3CC4CC(CC8C4)C3)C3CC4CC(C3)CC6C4)c12
InChIInChI=1S/C58H45N3O2/c1-3-11-44-38(7-1)50-36(9-5-13-46(50)62-44)40-25-41(37-10-6-14-47-51(37)39-8-2-4-12-45(39)63-47)53-55-43(27-60-57-35-23-30-16-31(24-35)20-33(19-30)49(55)57)61-42-26-59-56-34-21-28-15-29(22-34)18-32(17-28)48(56)54(42)52(40)58(53)61/h1-14,25-35H,15-24H2
InChIKeyQLRPHHUQMHELTB-UHFFFAOYSA-N
XLogP15.54
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.02
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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
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
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-(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
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)oc1cccc(-c3cc(-c4cccc5oc6ccccc6c45)c4c5c6c(ncc5n5c7cnc8c(c7c3c45)C3CC4CC(CC8C4)C3)C3CC4CC(C3)CC6C4)c12.
What is the InChIKey of 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?
The InChIKey is QLRPHHUQMHELTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N3O2/c1-3-11-44-38(7-1)50-36(9-5-13-46(50)62-44)40-25-41(37-10-6-14-47-51(37)39-8-2-4-12-45(39)63-47)53-55-43(27-60-57-35-23-30-16-31(24-35)20-33(19-30)49(55)57)61-42-26-59-56-34-21-28-15-29(22-34)18-32(17-28)48(56)54(42)52(40)58(53)61/h1-14,25-35H,15-24H2.
What are the key properties of 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?
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 has a molecular weight of 816.02 g/mol, XLogP of 15.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171402800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).