9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene

C67H35N3O2 — CID 165064282

IUPAC9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene
SMILESc1ccc2c(c1)-c1cc3c4cccc5c6cc7c(cc6n(c3cc1C2c1cccc2c1oc1ccccc12)c45)c1cccc2c3cc4c5ccccc5n(-c5cccc6c5oc5ccccc56)c4cc3n7c12
InChIInChI=1S/C67H35N3O2/c1-2-17-39-35(13-1)47-29-49-40-18-9-20-42-51-32-57-52(31-56(51)69(64(40)42)58(49)33-53(47)63(39)46-24-11-22-44-37-15-4-7-27-61(37)71-66(44)46)43-21-10-19-41-50-30-48-36-14-3-6-25-54(36)68(59(48)34-60(50)70(57)65(41)43)55-26-12-23-45-38-16-5-8-28-62(38)72-67(45)55/h1-34,63H
InChIKeyKMINBVQKVDNZDP-UHFFFAOYSA-N
MW914.04 g/mol
LogP18.04
Rot. Bonds2

About 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene

9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene (PubChem CID 165064282) has the molecular formula C67H35N3O2 and a molecular weight of 914.04 g/mol. Its IUPAC name is 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene.

Molecular Properties

Compound Name9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene
PubChem CID165064282
Molecular FormulaC67H35N3O2
Molecular Weight914.04 g/mol
Exact Mass913.27
IUPAC Name9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene
SMILESc1ccc2c(c1)-c1cc3c4cccc5c6cc7c(cc6n(c3cc1C2c1cccc2c1oc1ccccc12)c45)c1cccc2c3cc4c5ccccc5n(-c5cccc6c5oc5ccccc56)c4cc3n7c12
InChIInChI=1S/C67H35N3O2/c1-2-17-39-35(13-1)47-29-49-40-18-9-20-42-51-32-57-52(31-56(51)69(64(40)42)58(49)33-53(47)63(39)46-24-11-22-44-37-15-4-7-27-61(37)71-66(44)46)43-21-10-19-41-50-30-48-36-14-3-6-25-54(36)68(59(48)34-60(50)70(57)65(41)43)55-26-12-23-45-38-16-5-8-28-62(38)72-67(45)55/h1-34,63H
InChIKeyKMINBVQKVDNZDP-UHFFFAOYSA-N
XLogP18.04
TPSA40.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.04
LogP ≤ 518.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene with MolForge

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Related Compounds

8,30-di(dibenzofuran-4-yl)-5,8,27,30-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),9,11,13,16,19(46),20,22,25,28(40),29(37),31,33,35,38,41(45),42-henicosaene;14,36-di(dibenzofuran-4-yl)-5,14,27,36-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene;20,42-di(dibenzofuran-4-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene;14,36-di(dibenzofuran-4-yl)-5,14,27-triazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(44),2(26),3,6,8,10,12,15,17,19,21,23(46),24,28,30,32,34(45),35(43),37,39,41-henicosaene;8,30-dimethyl-5,8,27,30-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),9,11,13,16,19(46),20,22,25,28(40),29(37),31,33,35,38,41(45),42-henicosaene
CID 163817566
9,31-di(dibenzofuran-4-yl)-5,9,27,31-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene;15,37-di(dibenzofuran-4-yl)-5,15,27,37-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.09,14.028,40.030,38.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9,11,13,16,19(46),20,22,25,28(40),29,31,33,35,38,41(45),42-henicosaene;1,7,28,34-tetrazaheptadecacyclo[30.22.1.15,21.17,14.134,41.02,31.04,29.06,19.08,13.022,27.033,46.035,40.048,55.049,54.018,58.028,57.045,56]octapentaconta-2(31),3,5(57),6(19),8,10,12,14(58),15,17,20,22,24,26,29,32(55),33(46),35,37,39,41(56),42,44,47,49,51,53-heptacosaene;1,18,28,45-tetrazaheptadecacyclo[30.22.1.15,21.17,11.134,38.02,31.04,29.06,19.012,17.022,27.033,46.039,44.048,55.049,54.018,58.028,57.045,56]octapentaconta-2(31),3,5(57),6(19),7,9,11(58),12,14,16,20,22,24,26,29,32(55),33(46),34,36,38(56),39,41,43,47,49,51,53-heptacosaene;5,14,32,41-tetrazaheptadecacyclo[30.22.1.15,12.114,21.141,48.02,31.04,29.06,11.013,26.015,20.033,38.039,55.040,53.042,47.025,57.028,58.052,56]octapentaconta-1(55),2,4(29),6,8,10,12,15,17,19,21(57),22,24,26,28(58),30,33,35,37,39,42,44,46,48(56),49,51,53-heptacosaene;5,25,32,52-tetrazaheptadecacyclo[30.22.1.15,12.114,18.141,45.02,31.04,29.06,11.013,26.019,24.033,38.039,55.040,53.046,51.025,57.028,58.052,56]octapentaconta-1(54),2,4(29),6,8,10,12(58),13(26),14,16,18(57),19,21,23,27,30,33,35,37,39(55),40(53),41,43,45(56),46,48,50-heptacosaene
CID 159455826
13,35-di(dibenzofuran-4-yl)-1,13,23,35-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2(26),3,5(46),6(14),7,9,11,15,17,19,21,24,27(45),28(36),29,31,33,37,39,41,43-henicosaene
CID 146497228
5-dibenzofuran-4-yl-7-(4-naphthalen-1-ylphenyl)indolo[2,3-b]carbazole
CID 167029628
11-[2-(2-carbazol-9-ylphenyl)phenyl]-1,11-diazanonacyclo[25.10.1.02,14.04,12.05,10.015,20.021,26.031,38.032,37]octatriaconta-2,4(12),5,7,9,13,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene
CID 168811672
11-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-11,15-diazaheptacyclo[13.10.1.02,14.04,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3,5,7,9,12,16,18,20,22(26),23-dodecaene
CID 162507116
9-dibenzofuran-4-yl-3-(9-dibenzofuran-4-ylcarbazol-2-yl)-2-phenylcarbazole
CID 90348741
3-(6-carbazol-9-yldibenzofuran-2-yl)-9-dibenzofuran-4-ylcarbazole
CID 58058989
6-(9-dibenzofuran-4-ylcarbazol-3-yl)-1,9-diphenylcarbazole
CID 170072359
9-[18-(18-carbazol-9-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-8-yl]carbazole
CID 67952828
9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5,7-diphenyl-7H-indeno[2,1-b]carbazole;bis(5,12-diphenylindolo[3,2-c]carbazole);11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 158407162
9-dibenzofuran-4-yl-3-phenyl-2-(9-phenylcarbazol-2-yl)carbazole
CID 90321642

Frequently Asked Questions

What is the IUPAC name of 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene?
The IUPAC name of 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene (CID 165064282) is 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene.
What is the SMILES notation for 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene?
The canonical SMILES for 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene is c1ccc2c(c1)-c1cc3c4cccc5c6cc7c(cc6n(c3cc1C2c1cccc2c1oc1ccccc12)c45)c1cccc2c3cc4c5ccccc5n(-c5cccc6c5oc5ccccc56)c4cc3n7c12.
What is the InChIKey of 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene?
The InChIKey is KMINBVQKVDNZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H35N3O2/c1-2-17-39-35(13-1)47-29-49-40-18-9-20-42-51-32-57-52(31-56(51)69(64(40)42)58(49)33-53(47)63(39)46-24-11-22-44-37-15-4-7-27-61(37)71-66(44)46)43-21-10-19-41-50-30-48-36-14-3-6-25-54(36)68(59(48)34-60(50)70(57)65(41)43)55-26-12-23-45-38-16-5-8-28-62(38)72-67(45)55/h1-34,63H.
What are the key properties of 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene?
9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene has a molecular weight of 914.04 g/mol, XLogP of 18.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,31-di(dibenzofuran-4-yl)-5,9,27-triazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7,10,12,14,16,19(46),20,22,24,28,30(38),32,34,36,39,41(45),42-henicosaene is sourced from PubChem (CID 165064282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).