9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene

C40H21BN2S2 — CID 174127708

IUPAC9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene
SMILESc1ccc2c(c1)Sc1cccc3c1N2B1c2c(cc4sc5ccccc5c4c2-3)-n2c3ccc4ccccc4c3c3cccc1c32
InChIInChI=1S/C40H21BN2S2/c1-2-10-23-22(9-1)19-20-29-35(23)25-12-7-14-27-39(25)42(29)30-21-34-36(24-11-3-5-16-31(24)44-34)37-26-13-8-18-33-40(26)43(41(27)38(30)37)28-15-4-6-17-32(28)45-33/h1-21H
InChIKeyYOQVIOYFAGQZHL-UHFFFAOYSA-N
MW604.57 g/mol
LogP10.01
Rot. Bonds

About 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene

9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene (PubChem CID 174127708) has the molecular formula C40H21BN2S2 and a molecular weight of 604.57 g/mol. Its IUPAC name is 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene.

Molecular Properties

Compound Name9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene
PubChem CID174127708
Molecular FormulaC40H21BN2S2
Molecular Weight604.57 g/mol
Exact Mass604.12
IUPAC Name9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene
SMILESc1ccc2c(c1)Sc1cccc3c1N2B1c2c(cc4sc5ccccc5c4c2-3)-n2c3ccc4ccccc4c3c3cccc1c32
InChIInChI=1S/C40H21BN2S2/c1-2-10-23-22(9-1)19-20-29-35(23)25-12-7-14-27-39(25)42(29)30-21-34-36(24-11-3-5-16-31(24)44-34)37-26-13-8-18-33-40(26)43(41(27)38(30)37)28-15-4-6-17-32(28)45-33/h1-21H
InChIKeyYOQVIOYFAGQZHL-UHFFFAOYSA-N
XLogP10.01
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene with MolForge

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Related Compounds

26-dibenzofuran-4-yl-15-oxa-10-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.034,39.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33(42),34,36,38,40-icosaene
CID 174127717
27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene
CID 174127731
17-methyl-9,9-diphenyl-2,20-diaza-1-boradecacyclo[17.16.1.12,10.120,31.03,8.015,36.021,30.024,29.014,38.035,37]octatriaconta-3,5,7,10,12,14(38),15(36),16,18,21(30),22,24,26,28,31,33,35(37)-heptadecaene
CID 174127086
20-(4-phenylphenyl)-34-thia-20,36-diaza-21-boradecacyclo[19.15.1.122,26.02,7.09,37.010,19.011,16.027,35.028,33.036,38]octatriaconta-1(37),2,4,6,8,10(19),11,13,15,17,22(38),23,25,27(35),28,30,32-heptadecaene
CID 174016593
2-dibenzothiophen-4-yl-19-methyl-6,13-dithia-2,22-diaza-1-boradecacyclo[19.16.1.122,33.03,16.05,14.07,12.017,38.023,32.024,29.037,39]nonatriaconta-3,5(14),7,9,11,15,17(38),18,20,23(32),24,26,28,30,33,35,37(39)-heptadecaene
CID 174127123
spiro[9-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene-20,5'-benzo[b][1]benzosilole]
CID 174129953
N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-4-oxa-19,36-diaza-20-boradecacyclo[18.16.1.121,25.03,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-1,3(11),5,7,9,12(37),13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine
CID 174130188
18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene
CID 174014668
6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene
CID 176590011
8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene
CID 168759491
24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
CID 176825953
N,N-bis(4-tert-butylphenyl)-19-dibenzofuran-4-yl-9,9-dimethyl-19,36-diaza-20-boradecacyclo[18.16.1.121,25.02,10.03,8.012,37.013,18.026,35.027,32.036,38]octatriaconta-1(37),2(10),3,5,7,11,13(18),14,16,21(38),22,24,26(35),27,29,31,33-heptadecaen-16-amine
CID 174127772

Frequently Asked Questions

What is the IUPAC name of 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene?
The IUPAC name of 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene (CID 174127708) is 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene.
What is the SMILES notation for 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene?
The canonical SMILES for 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene is c1ccc2c(c1)Sc1cccc3c1N2B1c2c(cc4sc5ccccc5c4c2-3)-n2c3ccc4ccccc4c3c3cccc1c32.
What is the InChIKey of 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene?
The InChIKey is YOQVIOYFAGQZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21BN2S2/c1-2-10-23-22(9-1)19-20-29-35(23)25-12-7-14-27-39(25)42(29)30-21-34-36(24-11-3-5-16-31(24)44-34)37-26-13-8-18-33-40(26)43(41(27)38(30)37)28-15-4-6-17-32(28)45-33/h1-21H.
What are the key properties of 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene?
9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene has a molecular weight of 604.57 g/mol, XLogP of 10.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-dithia-2,27-diaza-1-boradodecacyclo[24.16.1.12,10.127,38.03,8.015,43.016,24.017,22.028,37.031,36.014,45.042,44]pentatetraconta-3,5,7,10,12,14(45),15(43),16(24),17,19,21,25,28(37),29,31,33,35,38,40,42(44)-icosaene is sourced from PubChem (CID 174127708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).