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

C37H21BN2 — CID 174139033

IUPAC1,5-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
SMILESc1ccc2c(c1)Cc1cccc3c1B2c1cccc2c4cc5c6cccc7c8ccccc8n(c5cc4n-3c12)c76
InChIInChI=1S/C37H21BN2/c1-3-14-29-21(8-1)18-22-9-5-17-32-35(22)38(29)30-15-7-13-26-28-19-27-25-12-6-11-24-23-10-2-4-16-31(23)39(36(24)25)33(27)20-34(28)40(32)37(26)30/h1-17,19-20H,18H2
InChIKeyHXHRUZILIVTIRA-UHFFFAOYSA-N
MW504.40 g/mol
LogP6.67
Rot. Bonds

About 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

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 (PubChem CID 174139033) has the molecular formula C37H21BN2 and a molecular weight of 504.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,5-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
PubChem CID174139033
Molecular FormulaC37H21BN2
Molecular Weight504.40 g/mol
Exact Mass504.18
IUPAC Name1,5-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
SMILESc1ccc2c(c1)Cc1cccc3c1B2c1cccc2c4cc5c6cccc7c8ccccc8n(c5cc4n-3c12)c76
InChIInChI=1S/C37H21BN2/c1-3-14-29-21(8-1)18-22-9-5-17-32-35(22)38(29)30-15-7-13-26-28-19-27-25-12-6-11-24-23-10-2-4-16-31(23)39(36(24)25)33(27)20-34(28)40(32)37(26)30/h1-17,19-20H,18H2
InChIKeyHXHRUZILIVTIRA-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 1,5-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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
11-phenyl-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 159681186
12-phenyl-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 159681185
26,30,34-triphenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621733
18-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15(20),16,18,21(25),22-dodecaene
CID 157054042
28-carbazol-9-yl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)Cc1cccc3c1B2c1cccc2c4cc5c6cccc7c8ccccc8n(c5cc4n-3c12)c76.
What is the InChIKey of 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?
The InChIKey is HXHRUZILIVTIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21BN2/c1-3-14-29-21(8-1)18-22-9-5-17-32-35(22)38(29)30-15-7-13-26-28-19-27-25-12-6-11-24-23-10-2-4-16-31(23)39(36(24)25)33(27)20-34(28)40(32)37(26)30/h1-17,19-20H,18H2.
What are the key properties of 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?
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 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 1,5-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 is sourced from PubChem (CID 174139033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).