1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene

C37H21BN2 — CID 174139030

IUPAC1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene
SMILESc1ccc2c(c1)Cc1cccc3c1B2c1cccc2c4cc5c6ccccc6n6c7ccccc7c(c4n-3c12)c56
InChIInChI=1S/C37H21BN2/c1-4-14-28-21(9-1)19-22-10-7-18-32-34(22)38(28)29-15-8-13-24-27-20-26-23-11-2-5-16-30(23)39-31-17-6-3-12-25(31)33(36(26)39)37(27)40(32)35(24)29/h1-18,20H,19H2
InChIKeyNSBRJBHFDUBYIS-UHFFFAOYSA-N
MW504.40 g/mol
LogP6.67
Rot. Bonds

About 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene

1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene (PubChem CID 174139030) has the molecular formula C37H21BN2 and a molecular weight of 504.40 g/mol. Its IUPAC name is 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene.

Molecular Properties

Compound Name1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene
PubChem CID174139030
Molecular FormulaC37H21BN2
Molecular Weight504.40 g/mol
Exact Mass504.18
IUPAC Name1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene
SMILESc1ccc2c(c1)Cc1cccc3c1B2c1cccc2c4cc5c6ccccc6n6c7ccccc7c(c4n-3c12)c56
InChIInChI=1S/C37H21BN2/c1-4-14-28-21(9-1)19-22-10-7-18-32-34(22)38(28)29-15-8-13-24-27-20-26-23-11-2-5-16-30(23)39-31-17-6-3-12-25(31)33(36(26)39)37(27)40(32)35(24)29/h1-18,20H,19H2
InChIKeyNSBRJBHFDUBYIS-UHFFFAOYSA-N
XLogP6.67
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene with MolForge

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Related Compounds

1,5-diaza-25-boraundecacyclo[18.17.1.15,12.125,33.02,19.04,17.06,11.024,38.026,31.016,40.037,39]tetraconta-2,4(17),6,8,10,12(40),13,15,18,20,22,24(38),26,28,30,33(39),34,36-octadecaene
CID 174139033
1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene
CID 170535660
1,23-diaza-10,38-diboratridecacyclo[28.14.2.15,9.110,18.02,26.04,24.011,16.027,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2(26),3,5,7,9(48),11,13,15,18(47),19,21,24,27(45),28,30(46),32,34,36,39,41,43-henicosaene
CID 174139025
2,11,27,36-tetrazapentadecacyclo[25.23.1.12,9.111,19.136,44.03,8.010,24.012,17.028,33.034,51.035,49.037,42.023,53.026,54.048,52]tetrapentaconta-1(51),3,5,7,9,12,14,16,19(53),20,22,24,26(54),28,30,32,34,37,39,41,44(52),45,47,49-tetracosaene
CID 171595177
16-carbazol-9-yl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaene
CID 177271724
10,19-diphenyl-1,10,19,36-tetraza-27-boradodecacyclo[20.19.1.127,37.128,32.02,21.03,11.04,9.012,20.013,18.026,42.036,44.041,43]tetratetraconta-2,4,6,8,11,13,15,17,20,22,24,26(42),28(44),29,31,37,39,41(43)-octadecaene;9,15,35,41,61,67-hexaza-1,27,53-triborapentacosacyclo[60.16.1.12,6.19,28.110,14.115,22.135,54.136,40.141,48.167,74.07,60.08,33.016,21.034,59.042,47.066,79.068,73.026,85.027,86.032,84.052,82.053,83.058,81.061,87.078,80]heptaoctaconta-2(87),3,5,7,10,12,14(86),16,18,20,22,24,26(85),28(84),29,31,33,36,38,40(83),42,44,46,48,50,52(82),54(81),55,57,59,62,64,66(79),68,70,72,74,76,78(80)-nonatriacontaene;27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene
CID 160864678
1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene
CID 174139020
9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 163422950
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795
2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene
CID 153454510
25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863
11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159120964

Frequently Asked Questions

What is the IUPAC name of 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene?
The IUPAC name of 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene (CID 174139030) is 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene.
What is the SMILES notation for 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene?
The canonical SMILES for 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene is c1ccc2c(c1)Cc1cccc3c1B2c1cccc2c4cc5c6ccccc6n6c7ccccc7c(c4n-3c12)c56.
What is the InChIKey of 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene?
The InChIKey is NSBRJBHFDUBYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21BN2/c1-4-14-28-21(9-1)19-22-10-7-18-32-34(22)38(28)29-15-8-13-24-27-20-26-23-11-2-5-16-30(23)39-31-17-6-3-12-25(31)33(36(26)39)37(27)40(32)35(24)29/h1-18,20H,19H2.
What are the key properties of 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene?
1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene has a molecular weight of 504.40 g/mol, XLogP of 6.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene is sourced from PubChem (CID 174139030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).