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

C211H111B8N9O9S — CID 163856800

IUPAC23,27-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
SMILESc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1O2)Oc1cccc2c1B3c1cccc3c4c5c(ccc4n-2c13)oc1ccccc15.c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1O2)Oc1cccc2c1B3c1cccc3c4c5c(ccc4n-2c13)sc1ccccc15.c1ccc(-n2c3ccccc3c3c4c5cccc6c5n(c4ccc32)-c2cccc3c2B6c2cc4c(cc2O3)Oc2cccc3c2B4c2cccc4c5ccccc5n-3c24)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3c3cccc4c3n2-c2cccc3c2B4c2cc4c(cc2O3)Oc2cccc3c2B4c2cccc4c5ccccc5n-3c24)cc1
InChIInChI=1S/C61H34B2N2O2.C54H29B2N3O2.C48H24B2N2O3.C48H24B2N2O2S/c1-3-15-35(16-4-1)61(36-17-5-2-6-18-36)41-23-9-7-20-39(41)55-42(61)31-32-48-56(55)40-22-12-25-44-60(40)65(48)50-28-14-30-52-58(50)63(44)46-33-45-53(34-54(46)67-52)66-51-29-13-27-49-57(51)62(45)43-24-11-21-38-37-19-8-10-26-47(37)64(49)59(38)43;1-2-12-30(13-3-1)57-40-21-7-5-15-33(40)49-41(57)26-27-42-50(49)34-17-9-19-36-54(34)59(42)44-23-11-25-46-52(44)56(36)38-28-37-47(29-48(38)61-46)60-45-24-10-22-43-51(45)55(37)35-18-8-16-32-31-14-4-6-20-39(31)58(43)53(32)35;1-3-15-33-25(9-1)26-11-5-13-29-47(26)51(33)35-16-7-19-39-45(35)49(29)31-23-32-42(24-41(31)54-39)55-40-20-8-17-36-46(40)50(32)30-14-6-12-28-43-34(52(36)48(28)30)21-22-38-44(43)27-10-2-4-18-37(27)53-38;1-3-15-33-25(9-1)26-11-5-13-29-47(26)51(33)35-16-7-18-37-45(35)49(29)31-23-32-40(24-39(31)53-37)54-38-19-8-17-36-46(38)50(32)30-14-6-12-28-43-34(52(36)48(28)30)21-22-42-44(43)27-10-2-4-20-41(27)55-42/h1-34H;1-29H;2*1-24H
InChIKeyOYZODVNBCXMHOR-UHFFFAOYSA-N
MW3034.83 g/mol
LogP34.73
Rot. Bonds3

About 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

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 (PubChem CID 163856800) has the molecular formula C211H111B8N9O9S and a molecular weight of 3034.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23,27-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
PubChem CID163856800
Molecular FormulaC211H111B8N9O9S
Molecular Weight3034.83 g/mol
Exact Mass3033.90
IUPAC Name23,27-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
SMILESc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1O2)Oc1cccc2c1B3c1cccc3c4c5c(ccc4n-2c13)oc1ccccc15.c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1O2)Oc1cccc2c1B3c1cccc3c4c5c(ccc4n-2c13)sc1ccccc15.c1ccc(-n2c3ccccc3c3c4c5cccc6c5n(c4ccc32)-c2cccc3c2B6c2cc4c(cc2O3)Oc2cccc3c2B4c2cccc4c5ccccc5n-3c24)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3c3cccc4c3n2-c2cccc3c2B4c2cc4c(cc2O3)Oc2cccc3c2B4c2cccc4c5ccccc5n-3c24)cc1
InChIInChI=1S/C61H34B2N2O2.C54H29B2N3O2.C48H24B2N2O3.C48H24B2N2O2S/c1-3-15-35(16-4-1)61(36-17-5-2-6-18-36)41-23-9-7-20-39(41)55-42(61)31-32-48-56(55)40-22-12-25-44-60(40)65(48)50-28-14-30-52-58(50)63(44)46-33-45-53(34-54(46)67-52)66-51-29-13-27-49-57(51)62(45)43-24-11-21-38-37-19-8-10-26-47(37)64(49)59(38)43;1-2-12-30(13-3-1)57-40-21-7-5-15-33(40)49-41(57)26-27-42-50(49)34-17-9-19-36-54(34)59(42)44-23-11-25-46-52(44)56(36)38-28-37-47(29-48(38)61-46)60-45-24-10-22-43-51(45)55(37)35-18-8-16-32-31-14-4-6-20-39(31)58(43)53(32)35;1-3-15-33-25(9-1)26-11-5-13-29-47(26)51(33)35-16-7-19-39-45(35)49(29)31-23-32-42(24-41(31)54-39)55-40-20-8-17-36-46(40)50(32)30-14-6-12-28-43-34(52(36)48(28)30)21-22-38-44(43)27-10-2-4-18-37(27)53-38;1-3-15-33-25(9-1)26-11-5-13-29-47(26)51(33)35-16-7-18-37-45(35)49(29)31-23-32-40(24-39(31)53-37)54-38-19-8-17-36-46(38)50(32)30-14-6-12-28-43-34(52(36)48(28)30)21-22-42-44(43)27-10-2-4-20-41(27)55-42/h1-34H;1-29H;2*1-24H
InChIKeyOYZODVNBCXMHOR-UHFFFAOYSA-N
XLogP34.73
TPSA131.35 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003034.83
LogP ≤ 534.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(9-phenylcarbazol-4-yl)silane;diphenyl-(9-phenylcarbazol-4-yl)-[3-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]silane;diphenyl-(9-phenylcarbazol-4-yl)-[3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]silane;[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(9-phenylcarbazol-4-yl)silane
CID 157073661
CID 160598394
CID 160598394
5-[10-(14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)anthracen-9-yl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 147914991
9-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158882195
2-[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;14-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 159394132
4-[4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-d]pyrimidine;14-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162102241
15,19-bis(3-phenylphenyl)-10-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene;15-phenyl-19-[3-(9-phenylfluoren-9-yl)phenyl]-10-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene;15-phenyl-19-[4-(9-phenylfluoren-9-yl)phenyl]-10-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
CID 162077771
14-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenylindolo[3,2-c]carbazole;14-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 157198773
12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzofuro[3,2-a]carbazole;12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-[1]benzothiolo[3,2-a]carbazole;14-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-5-phenylindolo[3,2-c]carbazole;14-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 165048052
3-dibenzofuran-2-yl-9-[7-(9,9-diphenylfluoren-4-yl)dibenzothiophen-2-yl]carbazole
CID 170279003
37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]
CID 177290168

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1O2)Oc1cccc2c1B3c1cccc3c4c5c(ccc4n-2c13)oc1ccccc15.c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1O2)Oc1cccc2c1B3c1cccc3c4c5c(ccc4n-2c13)sc1ccccc15.c1ccc(-n2c3ccccc3c3c4c5cccc6c5n(c4ccc32)-c2cccc3c2B6c2cc4c(cc2O3)Oc2cccc3c2B4c2cccc4c5ccccc5n-3c24)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3c3cccc4c3n2-c2cccc3c2B4c2cc4c(cc2O3)Oc2cccc3c2B4c2cccc4c5ccccc5n-3c24)cc1.
What is the InChIKey of 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?
The InChIKey is OYZODVNBCXMHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34B2N2O2.C54H29B2N3O2.C48H24B2N2O3.C48H24B2N2O2S/c1-3-15-35(16-4-1)61(36-17-5-2-6-18-36)41-23-9-7-20-39(41)55-42(61)31-32-48-56(55)40-22-12-25-44-60(40)65(48)50-28-14-30-52-58(50)63(44)46-33-45-53(34-54(46)67-52)66-51-29-13-27-49-57(51)62(45)43-24-11-21-38-37-19-8-10-26-47(37)64(49)59(38)43;1-2-12-30(13-3-1)57-40-21-7-5-15-33(40)49-41(57)26-27-42-50(49)34-17-9-19-36-54(34)59(42)44-23-11-25-46-52(44)56(36)38-28-37-47(29-48(38)61-46)60-45-24-10-22-43-51(45)55(37)35-18-8-16-32-31-14-4-6-20-39(31)58(43)53(32)35;1-3-15-33-25(9-1)26-11-5-13-29-47(26)51(33)35-16-7-19-39-45(35)49(29)31-23-32-42(24-41(31)54-39)55-40-20-8-17-36-46(40)50(32)30-14-6-12-28-43-34(52(36)48(28)30)21-22-38-44(43)27-10-2-4-18-37(27)53-38;1-3-15-33-25(9-1)26-11-5-13-29-47(26)51(33)35-16-7-18-37-45(35)49(29)31-23-32-40(24-39(31)53-37)54-38-19-8-17-36-46(38)50(32)30-14-6-12-28-43-34(52(36)48(28)30)21-22-42-44(43)27-10-2-4-20-41(27)55-42/h1-34H;1-29H;2*1-24H.
What are the key properties of 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?
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 has a molecular weight of 3034.83 g/mol, XLogP of 34.73, 3 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163856800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).