11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene

C42H23BN2O2 — CID 153454482

IUPAC11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene
SMILESc1ccc2c(c1)Oc1c3c(cc4ccccc14)B1c4cc5ccccc5c5c4N(c4ccccc4O5)c4c1c(cc1ccccc41)N23
InChIInChI=1S/C42H23BN2O2/c1-4-14-27-26(13-1)23-34-37-38(27)45-33-18-8-10-20-36(33)47-42-29-16-6-3-12-25(29)22-31(40(42)45)43(37)30-21-24-11-2-5-15-28(24)41-39(30)44(34)32-17-7-9-19-35(32)46-41/h1-23H
InChIKeyZSTIANHWAGCCCS-UHFFFAOYSA-N
MW598.47 g/mol
LogP9.44
Rot. Bonds

About 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene

11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene (PubChem CID 153454482) has the molecular formula C42H23BN2O2 and a molecular weight of 598.47 g/mol. Its IUPAC name is 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene.

Molecular Properties

Compound Name11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene
PubChem CID153454482
Molecular FormulaC42H23BN2O2
Molecular Weight598.47 g/mol
Exact Mass598.19
IUPAC Name11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene
SMILESc1ccc2c(c1)Oc1c3c(cc4ccccc14)B1c4cc5ccccc5c5c4N(c4ccccc4O5)c4c1c(cc1ccccc41)N23
InChIInChI=1S/C42H23BN2O2/c1-4-14-27-26(13-1)23-34-37-38(27)45-33-18-8-10-20-36(33)47-42-29-16-6-3-12-25(29)22-31(40(42)45)43(37)30-21-24-11-2-5-15-28(24)41-39(30)44(34)32-17-7-9-19-35(32)46-41/h1-23H
InChIKeyZSTIANHWAGCCCS-UHFFFAOYSA-N
XLogP9.44
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.47
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene with MolForge

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Related Compounds

36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene
CID 170544367
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
36,40,44,50-tetrakis(3,5-ditert-butylphenyl)-47-methyl-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene
CID 170544360
2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381504
13,45-dioxa-20,26,32,38-tetraza-1,7,51-triboraheptadecacyclo[29.25.1.12,6.17,21.18,12.132,52.133,37.138,46.014,19.027,57.039,44.020,62.025,61.026,63.050,59.051,60.056,58]trihexaconta-2(63),3,5,8(62),9,11,14,16,18,21(61),22,24,27(57),28,30,33,35,37(60),39,41,43,46,48,50(59),52,54,56(58)-heptacosaene
CID 169037950
4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene
CID 161111801
15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene
CID 164791863
12,17,35,40-tetraoxa-1,5-diaza-24,28-diboratridecacyclo[26.18.2.213,16.02,27.04,25.05,14.06,11.015,24.018,23.029,34.036,48.039,47.041,46]pentaconta-2(27),3,6,8,10,13,15,18,20,22,25,29,31,33,36(48),37,39(47),41,43,45,49-henicosaene
CID 166007016
26-naphthalen-1-yl-2,16-diphenyl-19-oxa-16,26-diaza-2,9-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381449
3,8,25,28,33,50-hexaoxa-15,40-diaza-18,43-diborapentadecacyclo[25.23.1.12,18.04,17.07,16.09,14.015,20.019,24.029,42.032,41.034,39.040,45.043,51.044,49.026,52]dopentaconta-1(51),2(52),4(17),5,7(16),9,11,13,19,21,23,26,29(42),30,32(41),34,36,38,44,46,48-henicosaene
CID 140848914
1-bromo-10-naphthalen-1-ylphenoxazine
CID 135279894
14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene
CID 176762215

Frequently Asked Questions

What is the IUPAC name of 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene?
The IUPAC name of 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene (CID 153454482) is 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene.
What is the SMILES notation for 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene?
The canonical SMILES for 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene is c1ccc2c(c1)Oc1c3c(cc4ccccc14)B1c4cc5ccccc5c5c4N(c4ccccc4O5)c4c1c(cc1ccccc41)N23.
What is the InChIKey of 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene?
The InChIKey is ZSTIANHWAGCCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23BN2O2/c1-4-14-27-26(13-1)23-34-37-38(27)45-33-18-8-10-20-36(33)47-42-29-16-6-3-12-25(29)22-31(40(42)45)43(37)30-21-24-11-2-5-15-28(24)41-39(30)44(34)32-17-7-9-19-35(32)46-41/h1-23H.
What are the key properties of 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene?
11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene has a molecular weight of 598.47 g/mol, XLogP of 9.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,35-dioxa-18,28-diaza-1-boradodecacyclo[25.17.1.12,10.128,36.04,9.012,17.019,45.020,25.029,34.037,42.018,47.044,46]heptatetraconta-2,4,6,8,10(47),12,14,16,19(45),20,22,24,26,29,31,33,36(46),37,39,41,43-henicosaene is sourced from PubChem (CID 153454482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).