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

C47H40N2O — CID 171402894

IUPAC17-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
SMILESc1ccc2c(c1)oc1cc(-c3cc4c5c6c(ccc5n5c7cnc8c(c7c(c3)c45)C3CC4CC(CC8C4)C3)C3CC4CC(C3)CC6C4)ccc12
InChIInChI=1S/C47H40N2O/c1-2-4-40-34(3-1)35-6-5-27(21-41(35)50-40)28-19-36-44-38(8-7-33-29-11-23-9-24(12-29)14-30(13-23)42(33)44)49-39-22-48-46-32-17-25-10-26(18-32)16-31(15-25)43(46)45(39)37(20-28)47(36)49/h1-8,19-26,29-32H,9-18H2
InChIKeyWNCZWJJXUORFDP-UHFFFAOYSA-N
MW648.85 g/mol
LogP12.58
Rot. Bonds1

About 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

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 (PubChem CID 171402894) has the molecular formula C47H40N2O and a molecular weight of 648.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-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
PubChem CID171402894
Molecular FormulaC47H40N2O
Molecular Weight648.85 g/mol
Exact Mass648.31
IUPAC Name17-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
SMILESc1ccc2c(c1)oc1cc(-c3cc4c5c6c(ccc5n5c7cnc8c(c7c(c3)c45)C3CC4CC(CC8C4)C3)C3CC4CC(C3)CC6C4)ccc12
InChIInChI=1S/C47H40N2O/c1-2-4-40-34(3-1)35-6-5-27(21-41(35)50-40)28-19-36-44-38(8-7-33-29-11-23-9-24(12-29)14-30(13-23)42(33)44)49-39-22-48-46-32-17-25-10-26(18-32)16-31(15-25)43(46)45(39)37(20-28)47(36)49/h1-8,19-26,29-32H,9-18H2
InChIKeyWNCZWJJXUORFDP-UHFFFAOYSA-N
XLogP12.58
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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-(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
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
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
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-(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
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
18,20-ditert-butyl-1,4-diazadodecacyclo[21.13.1.16,10.18,12.126,30.128,32.02,14.05,13.015,37.016,21.024,36.025,33]hentetraconta-2,4,13,15,17,19,21,23(37),24(36),25(33),34-undecaene
CID 171402855
17-phenyl-1-azaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2(14),3,5(13),15,17,19(33),20(32),21(29),30-nonaene-4-carbonitrile
CID 171410961
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
5-(9-dibenzofuran-3-ylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122594946
6,21-di(dibenzofuran-3-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 154591200

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)oc1cc(-c3cc4c5c6c(ccc5n5c7cnc8c(c7c(c3)c45)C3CC4CC(CC8C4)C3)C3CC4CC(C3)CC6C4)ccc12.
What is the InChIKey of 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?
The InChIKey is WNCZWJJXUORFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N2O/c1-2-4-40-34(3-1)35-6-5-27(21-41(35)50-40)28-19-36-44-38(8-7-33-29-11-23-9-24(12-29)14-30(13-23)42(33)44)49-39-22-48-46-32-17-25-10-26(18-32)16-31(15-25)43(46)45(39)37(20-28)47(36)49/h1-8,19-26,29-32H,9-18H2.
What are the key properties of 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?
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 has a molecular weight of 648.85 g/mol, XLogP of 12.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171402894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).