22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene

C36H21B2NO3 — CID 156680728

IUPAC22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene
SMILESc1ccc(N2c3cc4c(cc3B3Oc5ccccc5-c5cccc2c53)B2Oc3ccccc3-c3cccc(c32)O4)cc1
InChIInChI=1S/C36H21B2NO3/c1-2-10-22(11-3-1)39-29-16-8-14-25-23-12-4-6-17-31(23)41-37(35(25)29)27-20-28-34(21-30(27)39)40-33-19-9-15-26-24-13-5-7-18-32(24)42-38(28)36(26)33/h1-21H
InChIKeyDAESPHNUNWAZNF-UHFFFAOYSA-N
MW537.19 g/mol
LogP5.91
Rot. Bonds1

About 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene

22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene (PubChem CID 156680728) has the molecular formula C36H21B2NO3 and a molecular weight of 537.19 g/mol. Its IUPAC name is 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene.

Molecular Properties

Compound Name22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene
PubChem CID156680728
Molecular FormulaC36H21B2NO3
Molecular Weight537.19 g/mol
Exact Mass537.17
IUPAC Name22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene
SMILESc1ccc(N2c3cc4c(cc3B3Oc5ccccc5-c5cccc2c53)B2Oc3ccccc3-c3cccc(c32)O4)cc1
InChIInChI=1S/C36H21B2NO3/c1-2-10-22(11-3-1)39-29-16-8-14-25-23-12-4-6-17-31(23)41-37(35(25)29)27-20-28-34(21-30(27)39)40-33-19-9-15-26-24-13-5-7-18-32(24)42-38(28)36(26)33/h1-21H
InChIKeyDAESPHNUNWAZNF-UHFFFAOYSA-N
XLogP5.91
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.19
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene with MolForge

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Related Compounds

4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene
CID 170540952
12,28,38-triphenyl-18,22,32-trioxa-12,28,38-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 169037856
15-fluoro-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene
CID 170541107
15,25-dimethyl-18,22-diphenyl-20-propan-2-yl-6,34-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene
CID 156680765
20-propan-2-yl-6,18,22,34-tetraoxa-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene
CID 156680766
36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6,8,10,13,15,17,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757267
25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162713398
22,30-diphenyl-11,16-dioxa-22,30-diaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568329
9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
CID 177103961
9-[3-[4-(3-carbazol-9-ylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
CID 177104249
5,11,14,22-tetraphenyl-8-oxa-14,22-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849562
24,28-diphenyl-6,46-dioxa-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.07,12.013,21.014,19.029,47.033,38.039,48.040,45]pentaconta-2(27),3,7,9,11,14,16,18,20,22,25,29(47),30,32(48),33,35,37,40,42,44,49-henicosaene
CID 156680741

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene?
The IUPAC name of 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene (CID 156680728) is 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene.
What is the SMILES notation for 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene?
The canonical SMILES for 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene is c1ccc(N2c3cc4c(cc3B3Oc5ccccc5-c5cccc2c53)B2Oc3ccccc3-c3cccc(c32)O4)cc1.
What is the InChIKey of 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene?
The InChIKey is DAESPHNUNWAZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21B2NO3/c1-2-10-22(11-3-1)39-29-16-8-14-25-23-12-4-6-17-31(23)41-37(35(25)29)27-20-28-34(21-30(27)39)40-33-19-9-15-26-24-13-5-7-18-32(24)42-38(28)36(26)33/h1-21H.
What are the key properties of 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene?
22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene has a molecular weight of 537.19 g/mol, XLogP of 5.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-phenyl-6,18,34-trioxa-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2,4(19),7,9,11,13(36),14,16,20,23,25,27(35),28,30,32-pentadecaene is sourced from PubChem (CID 156680728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).