15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene

C36H22BN — CID 140834857

IUPAC15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene
SMILESc1ccc2c(c1)B1c3ccc4c5ccccc5c5ccccc5c4c3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C36H22BN/c1-2-13-25-23(11-1)24-12-3-4-16-28(24)35-29(25)21-22-32-36(35)30-17-7-10-20-34(30)38-33-19-9-6-15-27(33)26-14-5-8-18-31(26)37(32)38/h1-22H
InChIKeyJHOZHARZHSZYHT-UHFFFAOYSA-N
MW479.39 g/mol
LogP8.05
Rot. Bonds

About 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene

15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene (PubChem CID 140834857) has the molecular formula C36H22BN and a molecular weight of 479.39 g/mol. Its IUPAC name is 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene.

Molecular Properties

Compound Name15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene
PubChem CID140834857
Molecular FormulaC36H22BN
Molecular Weight479.39 g/mol
Exact Mass479.18
IUPAC Name15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene
SMILESc1ccc2c(c1)B1c3ccc4c5ccccc5c5ccccc5c4c3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C36H22BN/c1-2-13-25-23(11-1)24-12-3-4-16-28(24)35-29(25)21-22-32-36(35)30-17-7-10-20-34(30)38-33-19-9-6-15-27(33)26-14-5-8-18-31(26)37(32)38/h1-22H
InChIKeyJHOZHARZHSZYHT-UHFFFAOYSA-N
XLogP8.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene with MolForge

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Related Compounds

34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
CID 140834984
34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
CID 140834902
1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.026,31.033,42.034,39]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23(32),24,26,28,30,33(42),34,36,38,40-icosaene;2,21-diaza-15,34-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(38),3,5,7,9,11,13,16(40),17,19,22,24,26,28,30,32,35(39),36-octadecaene
CID 159333125
24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene
CID 140834953
12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene
CID 140834972
5-[3,5-bis(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl)phenyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene
CID 140834979
24,34-diphenyl-15,24,34-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,28,30,32,35,39-octadecaene;27,37-diphenyl-15,27,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.026,34.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,28,30,32,34,39-octadecaene;28,38-diphenyl-15,28,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26,29,31,33,35-octadecaene;29,39-diphenyl-15,29,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 157171565
11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 90069681
32,37-diphenyl-2,32,37-triaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.025,33.026,31]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25(33),26,28,30,34,39-octadecaene
CID 140834737
10-dibenzothiophen-2-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 140834769
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
33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene
CID 140834870

Frequently Asked Questions

What is the IUPAC name of 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene?
The IUPAC name of 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene (CID 140834857) is 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene.
What is the SMILES notation for 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene?
The canonical SMILES for 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene is c1ccc2c(c1)B1c3ccc4c5ccccc5c5ccccc5c4c3-c3ccccc3N1c1ccccc1-2.
What is the InChIKey of 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene?
The InChIKey is JHOZHARZHSZYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BN/c1-2-13-25-23(11-1)24-12-3-4-16-28(24)35-29(25)21-22-32-36(35)30-17-7-10-20-34(30)38-33-19-9-6-15-27(33)26-14-5-8-18-31(26)37(32)38/h1-22H.
What are the key properties of 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene?
15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene has a molecular weight of 479.39 g/mol, XLogP of 8.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene is sourced from PubChem (CID 140834857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).