9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene

C40H21BN2O2 — CID 174130258

IUPAC9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene
SMILESc1ccc2c(c1)Oc1cccc3c1N2B1c2c-3cc3c(oc4ccccc43)c2-n2c3c1cccc3c1ccc3ccccc3c12
InChIInChI=1S/C40H21BN2O2/c1-2-10-23-22(9-1)19-20-27-25-12-7-14-30-37(25)42(36(23)27)39-35-28(21-29-24-11-3-5-16-32(24)45-40(29)39)26-13-8-18-34-38(26)43(41(30)35)31-15-4-6-17-33(31)44-34/h1-21H
InChIKeyKSURWOTUERUSLN-UHFFFAOYSA-N
MW572.43 g/mol
LogP9.18
Rot. Bonds

About 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene

9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene (PubChem CID 174130258) has the molecular formula C40H21BN2O2 and a molecular weight of 572.43 g/mol. Its IUPAC name is 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene.

Molecular Properties

Compound Name9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene
PubChem CID174130258
Molecular FormulaC40H21BN2O2
Molecular Weight572.43 g/mol
Exact Mass572.17
IUPAC Name9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene
SMILESc1ccc2c(c1)Oc1cccc3c1N2B1c2c-3cc3c(oc4ccccc43)c2-n2c3c1cccc3c1ccc3ccccc3c12
InChIInChI=1S/C40H21BN2O2/c1-2-10-23-22(9-1)19-20-27-25-12-7-14-30-37(25)42(36(23)27)39-35-28(21-29-24-11-3-5-16-32(24)45-40(29)39)26-13-8-18-34-38(26)43(41(30)35)31-15-4-6-17-33(31)44-34/h1-21H
InChIKeyKSURWOTUERUSLN-UHFFFAOYSA-N
XLogP9.18
TPSA30.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.43
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene with MolForge

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Related Compounds

4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene
CID 174142310
22-tert-butyl-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
CID 174127094
18-dibenzofuran-4-yl-27-methyl-22-pentyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaene
CID 174014791
33,33-dimethyl-7,17-dioxa-14,41-diaza-1-boradodecacyclo[24.15.1.12,6.127,31.08,13.015,42.016,24.018,23.032,40.034,39.014,44.041,43]tetratetraconta-2(44),3,5,8,10,12,15,18,20,22,24,26(42),27,29,31(43),32(40),34,36,38-nonadecaene
CID 174128866
4-oxa-1-aza-21-boraoctacyclo[19.12.0.02,14.03,11.05,10.015,20.022,27.028,33]tritriaconta-2(14),3(11),5,7,9,12,15,17,19,22,24,26,28,30,32-pentadecaene
CID 140834746
spiro[17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.035,40.014,45.042,44]pentatetraconta-2(45),3,5,8(13),9,10,11,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-henicosaene-7,9'-fluorene]
CID 174133345
7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene
CID 174016781
N,N-bis(4-tert-butylphenyl)-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.04,9.012,37.013,18.026,35.028,33.036,38]octatriaconta-1,4,6,8,10,12(37),13(18),14,16,21(38),22,24,26,28,30,32,34-heptadecaen-15-amine
CID 174130264
7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene
CID 174130065
35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene
CID 174016891
7,7,40-triphenyl-17,37-dioxa-14,40-diaza-1-boraundecacyclo[24.14.1.12,6.08,13.015,41.016,24.018,23.027,39.030,38.031,36.014,42]dotetraconta-2(42),3,5,8,10,12,15,18,20,22,24,26(41),27(39),28,30(38),31,33,35-octadecaene
CID 174140016
24-(4-tert-butyl-2-phenylphenyl)-9,34-dioxa-2,24-diaza-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.027,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25,27(35),28,30,32,36-heptadecaene
CID 174126699

Frequently Asked Questions

What is the IUPAC name of 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene?
The IUPAC name of 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene (CID 174130258) is 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene.
What is the SMILES notation for 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene?
The canonical SMILES for 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene is c1ccc2c(c1)Oc1cccc3c1N2B1c2c-3cc3c(oc4ccccc43)c2-n2c3c1cccc3c1ccc3ccccc3c12.
What is the InChIKey of 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene?
The InChIKey is KSURWOTUERUSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21BN2O2/c1-2-10-23-22(9-1)19-20-27-25-12-7-14-30-37(25)42(36(23)27)39-35-28(21-29-24-11-3-5-16-32(24)45-40(29)39)26-13-8-18-34-38(26)43(41(30)35)31-15-4-6-17-33(31)44-34/h1-21H.
What are the key properties of 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene?
9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene has a molecular weight of 572.43 g/mol, XLogP of 9.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,24-dioxa-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.017,25.018,23.028,37.029,34.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22,25,28(37),29,31,33,35,38,40,42(44)-icosaene is sourced from PubChem (CID 174130258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).