10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene

C24H21BN2 — CID 163607388

IUPAC10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene
SMILESc1cc2c3c(c1)B1c4cccc5c4N(CCC5)c4cccc(c41)N3CCC2
InChIInChI=1S/C24H21BN2/c1-6-16-8-4-14-26-20-12-3-13-21-22(20)25(18(10-1)23(16)26)19-11-2-7-17-9-5-15-27(21)24(17)19/h1-3,6-7,10-13H,4-5,8-9,14-15H2
InChIKeyMBUBSRKNNRMPNE-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.00
Rot. Bonds

About 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene

10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene (PubChem CID 163607388) has the molecular formula C24H21BN2 and a molecular weight of 348.26 g/mol. Its IUPAC name is 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene.

Molecular Properties

Compound Name10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene
PubChem CID163607388
Molecular FormulaC24H21BN2
Molecular Weight348.26 g/mol
Exact Mass348.18
IUPAC Name10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene
SMILESc1cc2c3c(c1)B1c4cccc5c4N(CCC5)c4cccc(c41)N3CCC2
InChIInChI=1S/C24H21BN2/c1-6-16-8-4-14-26-20-12-3-13-21-22(20)25(18(10-1)23(16)26)19-11-2-7-17-9-5-15-27(21)24(17)19/h1-3,6-7,10-13H,4-5,8-9,14-15H2
InChIKeyMBUBSRKNNRMPNE-UHFFFAOYSA-N
XLogP3.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene with MolForge

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Related Compounds

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 160864679
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
20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene
CID 156621692
17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine
CID 158655893
9,10-dimethyl-21-phenoxy-19-thia-13-aza-1-borahexacyclo[12.11.1.12,6.018,26.020,25.013,27]heptacosa-2(27),3,5,14(26),15,17,20(25),21,23-nonaene
CID 162507696
ethane;1-phenyl-3,4-dihydro-2H-quinoline
CID 145126037
12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene
CID 171751134
2-methylidene-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
CID 165066702
5,14,23-triphenyl-11,17-diaza-1-boraheptacyclo[14.10.1.12,6.117,22.012,27.011,29.026,28]nonacosa-2(29),3,5,12,14,16(27),22,24,26(28)-nonaene
CID 163892195
1-(3-ethylphenyl)-3,4-dihydro-2H-quinoline
CID 67553271
4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid
CID 63537981
1-[4-(chloromethyl)phenyl]-3,4-dihydro-2H-quinoline
CID 28946417

Frequently Asked Questions

What is the IUPAC name of 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene?
The IUPAC name of 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene (CID 163607388) is 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene.
What is the SMILES notation for 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene?
The canonical SMILES for 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene is c1cc2c3c(c1)B1c4cccc5c4N(CCC5)c4cccc(c41)N3CCC2.
What is the InChIKey of 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene?
The InChIKey is MBUBSRKNNRMPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BN2/c1-6-16-8-4-14-26-20-12-3-13-21-22(20)25(18(10-1)23(16)26)19-11-2-7-17-9-5-15-27(21)24(17)19/h1-3,6-7,10-13H,4-5,8-9,14-15H2.
What are the key properties of 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene?
10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene has a molecular weight of 348.26 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene is sourced from PubChem (CID 163607388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).