1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

C24H16BN — CID 154720187

IUPAC1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESC1=Cc2cc3ccccc3cc2N2C=Cc3cc4ccccc4cc3B12
InChIInChI=1S/C24H16BN/c1-3-7-19-15-23-21(13-17(19)5-1)10-12-26-24-16-20-8-4-2-6-18(20)14-22(24)9-11-25(23)26/h1-16H
InChIKeyRVUUZMBECVBWCS-UHFFFAOYSA-N
MW329.21 g/mol
LogP5.25
Rot. Bonds

About 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (PubChem CID 154720187) has the molecular formula C24H16BN and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
PubChem CID154720187
Molecular FormulaC24H16BN
Molecular Weight329.21 g/mol
Exact Mass329.14
IUPAC Name1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESC1=Cc2cc3ccccc3cc2N2C=Cc3cc4ccccc4cc3B12
InChIInChI=1S/C24H16BN/c1-3-7-19-15-23-21(13-17(19)5-1)10-12-26-24-16-20-8-4-2-6-18(20)14-22(24)9-11-25(23)26/h1-16H
InChIKeyRVUUZMBECVBWCS-UHFFFAOYSA-N
XLogP5.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.21
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene with MolForge

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Related Compounds

1-aza-18-borahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-2,4,6,8,10,12,14,16,19,21,23,25-dodecaene;1-aza-18-borahexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-2(11),3,5,7,9,12,14,16,19,21,23,25-dodecaene;2-aza-11-borahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaene;2-aza-11-borahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene;11-aza-2-borahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene
CID 158395685
7-aza-2-borapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),3,5,8,10,12,15,17,19,21-decaene;7-aza-2-borapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),3,5,8,10,12,14,16,18,20-decaene;9-aza-4-borapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,5,7,10,12,15,17,19,21-decaene;9-aza-4-borapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,5,7,10,12,14,16,18,20-decaene;11-aza-2-borapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3,5,7,9,12,15,17,19,21-decaene;14-aza-1-borapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2(11),3,5,7,9,12,15,17,19,21-decaene;20-aza-15-borapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,16,18,21-decaene
CID 161079226
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 123677086
anthracene;benzene;naphthalene
CID 142706236
1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene
CID 102458944
8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 162712122
1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.013,18.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boradecacyclo[20.20.0.02,11.04,9.012,21.014,19.023,32.025,30.033,42.035,40]dotetraconta-2,4,6,8,10,12,14,16,18,20,23,25,27,29,31,33,35,37,39,41-icosaene;1-aza-22-boranonacyclo[20.16.0.02,11.04,9.012,21.013,18.023,28.029,38.031,36]octatriaconta-2,4,6,8,10,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene;22-aza-1-boranonacyclo[20.16.0.02,11.05,10.012,21.013,18.023,32.025,30.033,38]octatriaconta-2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29,31,33,35,37-octadecaene
CID 158070837
17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-1-aza-14-boratetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaene
CID 170518449
CID 158474185
CID 158474185
anthracene;silane
CID 131739126
lithium anthracene
CID 22662646
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203

Frequently Asked Questions

What is the IUPAC name of 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The IUPAC name of 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (CID 154720187) is 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.
What is the SMILES notation for 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The canonical SMILES for 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is C1=Cc2cc3ccccc3cc2N2C=Cc3cc4ccccc4cc3B12.
What is the InChIKey of 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The InChIKey is RVUUZMBECVBWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BN/c1-3-7-19-15-23-21(13-17(19)5-1)10-12-26-24-16-20-8-4-2-6-18(20)14-22(24)9-11-25(23)26/h1-16H.
What are the key properties of 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene has a molecular weight of 329.21 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-14-borahexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 154720187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).