30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene

C42H24B2N2O2 — CID 164813740

IUPAC30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene
SMILESc1ccc2c(c1)Oc1cc3c4c5c1B2c1ccccc1N5c1ccccc1B4c1ccccc1N3c1cccc2c1oc1ccccc12
InChIInChI=1S/C42H24B2N2O2/c1-9-22-36-25(12-1)26-13-11-21-34(42(26)48-36)45-31-18-6-2-14-27(31)43-28-15-3-7-19-32(28)46-33-20-8-4-16-29(33)44-30-17-5-10-23-37(30)47-38-24-35(45)39(43)41(46)40(38)44/h1-24H
InChIKeyJYFJCJCXKBURBJ-UHFFFAOYSA-N
MW610.29 g/mol
LogP6.60
Rot. Bonds1

About 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene

30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene (PubChem CID 164813740) has the molecular formula C42H24B2N2O2 and a molecular weight of 610.29 g/mol. Its IUPAC name is 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene.

Molecular Properties

Compound Name30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene
PubChem CID164813740
Molecular FormulaC42H24B2N2O2
Molecular Weight610.29 g/mol
Exact Mass610.20
IUPAC Name30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene
SMILESc1ccc2c(c1)Oc1cc3c4c5c1B2c1ccccc1N5c1ccccc1B4c1ccccc1N3c1cccc2c1oc1ccccc12
InChIInChI=1S/C42H24B2N2O2/c1-9-22-36-25(12-1)26-13-11-21-34(42(26)48-36)45-31-18-6-2-14-27(31)43-28-15-3-7-19-32(28)46-33-20-8-4-16-29(33)44-30-17-5-10-23-37(30)47-38-24-35(45)39(43)41(46)40(38)44/h1-24H
InChIKeyJYFJCJCXKBURBJ-UHFFFAOYSA-N
XLogP6.60
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.29
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene with MolForge

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Related Compounds

CID 158963438
CID 158963438
26,32,36,42-tetraoxa-12-aza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 156686438
22-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164832941
11-dibenzofuran-4-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140684270
18-carbazol-9-yl-15,20,28-trioxa-1-aza-8-boraoctacyclo[14.13.2.02,7.08,31.09,14.019,30.021,29.022,27]hentriaconta-2,4,6,9,11,13,16(31),17,19(30),21(29),22,24,26-tridecaene
CID 166586927
36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6,8,10,13,15,17,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757267
15,25-ditert-butyl-22-dibenzofuran-4-yl-9-(3,6-ditert-butylcarbazol-9-yl)-18,28-bis(2,6-diphenylphenyl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
CID 176617278
[31-carbazol-9-yl-12-dibenzofuran-4-yl-22-(2,6-diphenylphenyl)-28-phenyl-15-trimethylsilyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-yl]-trimethylsilane
CID 176617270
11-dibenzofuran-4-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168727770
14-(1-phenyldibenzofuran-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171728349
N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 156686450
22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
CID 157334758

Frequently Asked Questions

What is the IUPAC name of 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene?
The IUPAC name of 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene (CID 164813740) is 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene.
What is the SMILES notation for 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene?
The canonical SMILES for 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene is c1ccc2c(c1)Oc1cc3c4c5c1B2c1ccccc1N5c1ccccc1B4c1ccccc1N3c1cccc2c1oc1ccccc12.
What is the InChIKey of 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene?
The InChIKey is JYFJCJCXKBURBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24B2N2O2/c1-9-22-36-25(12-1)26-13-11-21-34(42(26)48-36)45-31-18-6-2-14-27(31)43-28-15-3-7-19-32(28)46-33-20-8-4-16-29(33)44-30-17-5-10-23-37(30)47-38-24-35(45)39(43)41(46)40(38)44/h1-24H.
What are the key properties of 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene?
30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene has a molecular weight of 610.29 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene is sourced from PubChem (CID 164813740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).