26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene

C36H21BN2 — CID 177271722

IUPAC26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene
SMILESc1ccc(-c2cccc3c2-n2c4ccccc4c4ccc5c(c42)B3c2cccc3c4ccccc4n-5c23)cc1
InChIInChI=1S/C36H21BN2/c1-2-10-22(11-3-1)23-14-8-16-28-34(23)39-31-19-7-5-13-25(31)27-20-21-32-33(36(27)39)37(28)29-17-9-15-26-24-12-4-6-18-30(24)38(32)35(26)29/h1-21H
InChIKeyINAPDJBYGADNMI-UHFFFAOYSA-N
MW492.39 g/mol
LogP6.69
Rot. Bonds1

About 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene

26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene (PubChem CID 177271722) has the molecular formula C36H21BN2 and a molecular weight of 492.39 g/mol. Its IUPAC name is 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene.

Molecular Properties

Compound Name26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene
PubChem CID177271722
Molecular FormulaC36H21BN2
Molecular Weight492.39 g/mol
Exact Mass492.18
IUPAC Name26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene
SMILESc1ccc(-c2cccc3c2-n2c4ccccc4c4ccc5c(c42)B3c2cccc3c4ccccc4n-5c23)cc1
InChIInChI=1S/C36H21BN2/c1-2-10-22(11-3-1)23-14-8-16-28-34(23)39-31-19-7-5-13-25(31)27-20-21-32-33(36(27)39)37(28)29-17-9-15-26-24-12-4-6-18-30(24)38(32)35(26)29/h1-21H
InChIKeyINAPDJBYGADNMI-UHFFFAOYSA-N
XLogP6.69
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene with MolForge

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Related Compounds

18,21-diphenyl-1,6-diaza-18,21-diboranonacyclo[20.10.1.16,13.02,20.05,19.07,12.026,33.027,32.017,34]tetratriaconta-2(20),3,5(19),7,9,11,13,15,17(34),22(33),23,25,27,29,31-pentadecaene
CID 162376847
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
4-deuterio-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(31),15,17(32),18,20,22,25,27,29-pentadecaene
CID 177271849
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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene-28-carbonitrile
CID 177271807
22-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene
CID 148878534
20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15(28),16,18,20,23,25-tridecaene
CID 155654529
4,16-diphenyl-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 169068731
5,20,36,51-tetraza-1,32-diboranonadecacyclo[34.26.2.216,19.120,27.151,58.02,35.04,33.05,17.06,15.09,14.018,32.021,26.037,46.040,45.047,64.050,63.052,57.031,66.062,65]octahexaconta-2,4(33),6(15),7,9,11,13,16,18,21,23,25,27,29,31(66),34,37(46),38,40,42,44,47(64),48,50(63),52,54,56,58,60,62(65),67-hentriacontaene
CID 167378286
6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
CID 162424597
22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene
CID 174025933
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
29-oxa-33-aza-1,5-diborapentadecacyclo[31.28.2.15,24.02,32.04,30.06,11.012,17.018,23.034,39.040,63.043,62.044,49.050,55.056,61.028,64]tetrahexaconta-2,4(30),6,8,10,12,14,16,18,20,22,24(64),25,27,31,34,36,38,40(63),41,43(62),44,46,48,50,52,54,56,58,60-triacontaene
CID 172548406

Frequently Asked Questions

What is the IUPAC name of 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene?
The IUPAC name of 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene (CID 177271722) is 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene.
What is the SMILES notation for 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene?
The canonical SMILES for 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene is c1ccc(-c2cccc3c2-n2c4ccccc4c4ccc5c(c42)B3c2cccc3c4ccccc4n-5c23)cc1.
What is the InChIKey of 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene?
The InChIKey is INAPDJBYGADNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BN2/c1-2-10-22(11-3-1)23-14-8-16-28-34(23)39-31-19-7-5-13-25(31)27-20-21-32-33(36(27)39)37(28)29-17-9-15-26-24-12-4-6-18-30(24)38(32)35(26)29/h1-21H.
What are the key properties of 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene?
26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene has a molecular weight of 492.39 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 26-phenyl-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(31),15,17(32),18,20,22,25(30),26,28-pentadecaene is sourced from PubChem (CID 177271722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).