22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene

C72H43B4N5O2 — CID 157334758

IUPAC22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
SMILESc1ccc(N2c3ccccc3B3c4cc5c(cc4Nc4cccc2c43)N2c3ccccc3B3c4cc6c(cc4N(c4ccccc4)c4cc7c(c2c43)B5c2ccccc2O7)Oc2cccc3c2B6c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C72H43B4N5O2/c1-4-20-43(21-5-1)78-56-31-14-10-26-46(56)73-50-38-51-61(40-55(50)77-54-30-18-34-59(78)68(54)73)81-58-33-16-12-28-48(58)74-52-39-53-66(83-65-37-19-35-60-69(65)75(53)47-27-11-15-32-57(47)79(60)44-22-6-2-7-23-44)41-62(52)80(45-24-8-3-9-25-45)63-42-67-71(72(81)70(63)74)76(51)49-29-13-17-36-64(49)82-67/h1-42,77H
InChIKeyURQIHKXORFBDFI-UHFFFAOYSA-N
MW1053.42 g/mol
LogP9.47
Rot. Bonds3

About 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene

22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene (PubChem CID 157334758) has the molecular formula C72H43B4N5O2 and a molecular weight of 1053.42 g/mol. Its IUPAC name is 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene.

Molecular Properties

Compound Name22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
PubChem CID157334758
Molecular FormulaC72H43B4N5O2
Molecular Weight1053.42 g/mol
Exact Mass1053.38
IUPAC Name22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
SMILESc1ccc(N2c3ccccc3B3c4cc5c(cc4Nc4cccc2c43)N2c3ccccc3B3c4cc6c(cc4N(c4ccccc4)c4cc7c(c2c43)B5c2ccccc2O7)Oc2cccc3c2B6c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C72H43B4N5O2/c1-4-20-43(21-5-1)78-56-31-14-10-26-46(56)73-50-38-51-61(40-55(50)77-54-30-18-34-59(78)68(54)73)81-58-33-16-12-28-48(58)74-52-39-53-66(83-65-37-19-35-60-69(65)75(53)47-27-11-15-32-57(47)79(60)44-22-6-2-7-23-44)41-62(52)80(45-24-8-3-9-25-45)63-42-67-71(72(81)70(63)74)76(51)49-29-13-17-36-64(49)82-67/h1-42,77H
InChIKeyURQIHKXORFBDFI-UHFFFAOYSA-N
XLogP9.47
TPSA43.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.42
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene with MolForge

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Related Compounds

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
26-phenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene;32-phenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaene;N,N,26,42-tetraphenyl-32,36-dioxa-12,26,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine;bis(N,N,32,42-tetraphenyl-26,36-dioxa-12,32,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine);26,36,42-triphenyl-32-oxa-12,26,36,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaene;N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine;N,N,32-triphenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 158529994
33-N,33-N,53-N,53-N,30,46,56-heptakis-phenyl-36,40,50-trioxa-12,30,46,56-tetraza-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(49),3,6,8,10,13,15,17,20(39),21,24,26,28,31(65),32,34,37,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;16,22,46,50,56-pentakis-phenyl-40-oxa-12,16,22,46,50,56-hexaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2,4(47),6,8,10,13(32),14,17,19,21(65),23,25,27,30,34,36,38,41,43,45(64),48,51,53,55(63),57,59,61-heptacosaene;33-N,33-N,53-N,53-N,46-pentakis-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-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(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;46-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-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(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
CID 158336597
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
N,N,5,42-tetraphenyl-11,36-dioxa-5,25,42-triaza-1,18,32-triboratridecacyclo[35.11.1.16,10.02,35.04,33.07,32.08,25.09,18.012,17.019,24.026,31.041,49.043,48]pentaconta-2,4(33),6(50),7,9,12,14,16,19,21,23,26,28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine
CID 162243630
N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 156686450
26,32,36,42-tetraoxa-12-aza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 156686438
CID 158963438
CID 158963438
36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraoctadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.010,14.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6(11),7,9,13(18),14,16,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757285
32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 167351668
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
27-phenyl-10,14-dioxa-27,34-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22(36),23,25,28,30,32-pentadecaene
CID 168813584

Frequently Asked Questions

What is the IUPAC name of 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene?
The IUPAC name of 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene (CID 157334758) is 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene.
What is the SMILES notation for 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene?
The canonical SMILES for 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene is c1ccc(N2c3ccccc3B3c4cc5c(cc4Nc4cccc2c43)N2c3ccccc3B3c4cc6c(cc4N(c4ccccc4)c4cc7c(c2c43)B5c2ccccc2O7)Oc2cccc3c2B6c2ccccc2N3c2ccccc2)cc1.
What is the InChIKey of 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene?
The InChIKey is URQIHKXORFBDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H43B4N5O2/c1-4-20-43(21-5-1)78-56-31-14-10-26-46(56)73-50-38-51-61(40-55(50)77-54-30-18-34-59(78)68(54)73)81-58-33-16-12-28-48(58)74-52-39-53-66(83-65-37-19-35-60-69(65)75(53)47-27-11-15-32-57(47)79(60)44-22-6-2-7-23-44)41-62(52)80(45-24-8-3-9-25-45)63-42-67-71(72(81)70(63)74)76(51)49-29-13-17-36-64(49)82-67/h1-42,77H.
What are the key properties of 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene?
22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene has a molecular weight of 1053.42 g/mol, XLogP of 9.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene is sourced from PubChem (CID 157334758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).