30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene

C54H26B2N2O2S2 — CID 162485407

IUPAC30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene
SMILESc1cc2c3c(c1)-n1c4c(cccc4c4ccc5sc6ccccc6c5c41)B3c1cc3c(cc1O2)Oc1cccc2c1B3c1cccc3c4ccc5sc6ccccc6c5c4n-2c13
InChIInChI=1S/C54H26B2N2O2S2/c1-3-19-43-31(9-1)47-45(61-43)23-21-29-27-11-5-13-33-51(27)57(53(29)47)37-15-7-17-39-49(37)55(33)35-25-36-42(26-41(35)59-39)60-40-18-8-16-38-50(40)56(36)34-14-6-12-28-30-22-24-46-48(54(30)58(38)52(28)34)32-10-2-4-20-44(32)62-46/h1-26H
InChIKeyMGWMOTLUEPLPHG-UHFFFAOYSA-N
MW820.57 g/mol
LogP10.49
Rot. Bonds

About 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene

30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene (PubChem CID 162485407) has the molecular formula C54H26B2N2O2S2 and a molecular weight of 820.57 g/mol. Its IUPAC name is 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene.

Molecular Properties

Compound Name30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene
PubChem CID162485407
Molecular FormulaC54H26B2N2O2S2
Molecular Weight820.57 g/mol
Exact Mass820.16
IUPAC Name30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene
SMILESc1cc2c3c(c1)-n1c4c(cccc4c4ccc5sc6ccccc6c5c41)B3c1cc3c(cc1O2)Oc1cccc2c1B3c1cccc3c4ccc5sc6ccccc6c5c4n-2c13
InChIInChI=1S/C54H26B2N2O2S2/c1-3-19-43-31(9-1)47-45(61-43)23-21-29-27-11-5-13-33-51(27)57(53(29)47)37-15-7-17-39-49(37)55(33)35-25-36-42(26-41(35)59-39)60-40-18-8-16-38-50(40)56(36)34-14-6-12-28-30-22-24-46-48(54(30)58(38)52(28)34)32-10-2-4-20-44(32)62-46/h1-26H
InChIKeyMGWMOTLUEPLPHG-UHFFFAOYSA-N
XLogP10.49
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.57
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene with MolForge

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Related Compounds

18-dibenzothiophen-4-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene
CID 153304627
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
23,27-dioxa-38-thia-17,33-diaza-1,5-diborapentadecacyclo[26.23.1.15,18.16,10.133,47.02,26.04,24.011,16.032,52.034,46.037,45.039,44.017,55.022,54.051,53]pentapentaconta-2(26),3,6(55),7,9,11,13,15,18(54),19,21,24,28,30,32(52),34(46),35,37(45),39,41,43,47,49,51(53)-tetracosaene;38,38-diphenyl-23,27-dioxa-17,33-diaza-1,5-diborapentadecacyclo[26.23.1.15,18.16,10.133,47.02,26.04,24.011,16.032,52.034,46.037,45.039,44.017,55.022,54.051,53]pentapentaconta-2(26),3,6(55),7,9,11,13,15,18(54),19,21,24,28,30,32(52),34(46),35,37(45),39,41,43,47,49,51(53)-tetracosaene;38-phenyl-23,27-dioxa-17,33,38-triaza-1,5-diborapentadecacyclo[26.23.1.15,18.16,10.133,47.02,26.04,24.011,16.032,52.034,46.037,45.039,44.017,55.022,54.051,53]pentapentaconta-2(26),3,6(55),7,9,11,13,15,18(54),19,21,24,28,30,32(52),34(46),35,37(45),39,41,43,47,49,51(53)-tetracosaene;23,27,38-trioxa-17,33-diaza-1,5-diborapentadecacyclo[26.23.1.15,18.16,10.133,47.02,26.04,24.011,16.032,52.034,46.037,45.039,44.017,55.022,54.051,53]pentapentaconta-2(26),3,6(55),7,9,11,13,15,18(54),19,21,24,28,30,32(52),34(46),35,37(45),39,41,43,47,49,51(53)-tetracosaene
CID 163856800
15,21,25,31,35,41-hexaoxa-7,49-dithia-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26(55),27,29,32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162714049
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
12,28-di(dibenzothiophen-1-yl)-22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164932310
22,23,24,25-tetradeuterio-27-(2,3,4,5,6-pentadeuteriophenyl)-N,N-diphenyl-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-29-amine
CID 177260267
20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine
CID 153134637
23-N,23-N,37-N,37-N-tetraphenyl-26,34-dioxa-30-thia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine
CID 156621746
15-N,25-N,12,22,28-penta(dibenzothiophen-1-yl)-15-N,25-N-diphenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164932289
25,31,35-triphenyl-15,21,41-trioxa-7,49-dithia-25,31,35-triaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 162714558
15,49-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene
CID 162485458

Frequently Asked Questions

What is the IUPAC name of 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene?
The IUPAC name of 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene (CID 162485407) is 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene.
What is the SMILES notation for 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene?
The canonical SMILES for 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene is c1cc2c3c(c1)-n1c4c(cccc4c4ccc5sc6ccccc6c5c41)B3c1cc3c(cc1O2)Oc1cccc2c1B3c1cccc3c4ccc5sc6ccccc6c5c4n-2c13.
What is the InChIKey of 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene?
The InChIKey is MGWMOTLUEPLPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26B2N2O2S2/c1-3-19-43-31(9-1)47-45(61-43)23-21-29-27-11-5-13-33-51(27)57(53(29)47)37-15-7-17-39-49(37)55(33)35-25-36-42(26-41(35)59-39)60-40-18-8-16-38-50(40)56(36)34-14-6-12-28-30-22-24-46-48(54(30)58(38)52(28)34)32-10-2-4-20-44(32)62-46/h1-26H.
What are the key properties of 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene?
30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene has a molecular weight of 820.57 g/mol, XLogP of 10.49, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 30,34-dioxa-15,49-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.016,21.039,59.041,53.042,50.043,48.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),16,18,20,25(61),26,28,31,35,37,39(59),41(53),42(50),43,45,47,51,54,56,58(60)-heptacosaene is sourced from PubChem (CID 162485407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).