17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile

C51H43N3O — CID 167115111

IUPAC17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile
SMILESCC12CC3CC4CC(C)(CC34C1)c1c2ncc2c1c1cc(-c3cccc4oc5ccccc5c34)cc3c4c5c(c(C#N)cc4n2c31)C1CC2CC(C1)CC5C2
InChIInChI=1S/C51H43N3O/c1-49-19-31-18-32-20-50(2,24-51(31,32)23-49)48-46(49)45-36-16-27(33-7-5-9-40-43(33)34-6-3-4-8-39(34)55-40)15-35-44-37(54(47(35)36)38(45)22-53-48)17-30(21-52)41-28-11-25-10-26(12-28)14-29(13-25)42(41)44/h3-9,15-17,22,25-26,28-29,31-32H,10-14,18-20,23-24H2,1-2H3
InChIKeyJTQCGPRVNIZOGU-UHFFFAOYSA-N
MW713.93 g/mol
LogP12.80
Rot. Bonds1

About 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile

17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile (PubChem CID 167115111) has the molecular formula C51H43N3O and a molecular weight of 713.93 g/mol. Its IUPAC name is 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile.

Molecular Properties

Compound Name17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile
PubChem CID167115111
Molecular FormulaC51H43N3O
Molecular Weight713.93 g/mol
Exact Mass713.34
IUPAC Name17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile
SMILESCC12CC3CC4CC(C)(CC34C1)c1c2ncc2c1c1cc(-c3cccc4oc5ccccc5c34)cc3c4c5c(c(C#N)cc4n2c31)C1CC2CC(C1)CC5C2
InChIInChI=1S/C51H43N3O/c1-49-19-31-18-32-20-50(2,24-51(31,32)23-49)48-46(49)45-36-16-27(33-7-5-9-40-43(33)34-6-3-4-8-39(34)55-40)15-35-44-37(54(47(35)36)38(45)22-53-48)17-30(21-52)41-28-11-25-10-26(12-28)14-29(13-25)42(41)44/h3-9,15-17,22,25-26,28-29,31-32H,10-14,18-20,23-24H2,1-2H3
InChIKeyJTQCGPRVNIZOGU-UHFFFAOYSA-N
XLogP12.80
TPSA54.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.93
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile with MolForge

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Related Compounds

24,26-di(dibenzofuran-1-yl)-20-(2,6-dimethylphenyl)-4,11,21-trimethyl-13,16,19-triazanonacyclo[14.10.1.14,7.16,11.02,15.03,12.06,9.017,22.023,27]nonacosa-1(26),2,12,14,17,19,21,23(27),24-nonaene
CID 164527899
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-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
21,43-bis[2,6-bis(trifluoromethyl)phenyl]-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
CID 169156584
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
22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile
CID 164528787
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
6-(2,4,6-triphenylphenyl)-19,22-diazadodecacyclo[25.6.6.14,22.111,15.113,17.02,26.03,23.09,21.010,18.028,33.034,39.08,40]dotetraconta-2(26),3(23),4(40),5,7,9,18,20,24,28,30,32,34,36,38-pentadecaene-25-carbonitrile
CID 164528657
21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
CID 176770695
16,18-bis(2,6-dimethylphenyl)-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(33),16,18,20(32),21(29),30-nonaene-4,30-dicarbonitrile
CID 171411018
6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile
CID 176770839
11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile
CID 171410918

Frequently Asked Questions

What is the IUPAC name of 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile?
The IUPAC name of 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile (CID 167115111) is 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile.
What is the SMILES notation for 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile?
The canonical SMILES for 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile is CC12CC3CC4CC(C)(CC34C1)c1c2ncc2c1c1cc(-c3cccc4oc5ccccc5c34)cc3c4c5c(c(C#N)cc4n2c31)C1CC2CC(C1)CC5C2.
What is the InChIKey of 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile?
The InChIKey is JTQCGPRVNIZOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43N3O/c1-49-19-31-18-32-20-50(2,24-51(31,32)23-49)48-46(49)45-36-16-27(33-7-5-9-40-43(33)34-6-3-4-8-39(34)55-40)15-35-44-37(54(47(35)36)38(45)22-53-48)17-30(21-52)41-28-11-25-10-26(12-28)14-29(13-25)42(41)44/h3-9,15-17,22,25-26,28-29,31-32H,10-14,18-20,23-24H2,1-2H3.
What are the key properties of 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile?
17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile has a molecular weight of 713.93 g/mol, XLogP of 12.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-dibenzofuran-1-yl-22,29-dimethyl-1,31-diazadodecacyclo[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(14),3,5(13),15(34),16,18,20,30,32-nonaene-4-carbonitrile is sourced from PubChem (CID 167115111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).