15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

C169H114B6N6O3S3 — CID 157298768

IUPAC15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
SMILESCc1c(-c2ccccc2)c2cccc3c2n1-c1cccc2c1B3c1ccccc1O2.Cc1c(-c2ccccc2)c2cccc3c2n1-c1cccc2c1B3c1ccccc1S2.Cc1c(C)n2c3c(cccc13)B1c3ccccc3Oc3cccc-2c31.Cc1c(C)n2c3c(cccc13)B1c3ccccc3Sc3cccc-2c31.c1ccc(-c2c(-c3ccccc3)n3c4c(cccc24)B2c4ccccc4Sc4cccc-3c42)cc1.c1ccc(C(c2ccccc2)(c2ccccc2)c2cn3c4c(cccc24)B2c4ccccc4Oc4cccc-3c42)cc1
InChIInChI=1S/C39H26BNO.C32H20BNS.C27H18BNO.C27H18BNS.C22H16BNO.C22H16BNS/c1-4-14-27(15-5-1)39(28-16-6-2-7-17-28,29-18-8-3-9-19-29)31-26-41-34-23-13-25-36-37(34)40(32-21-10-11-24-35(32)42-36)33-22-12-20-30(31)38(33)41;1-3-11-21(12-4-1)29-23-15-9-17-25-32(23)34(31(29)22-13-5-2-6-14-22)26-18-10-20-28-30(26)33(25)24-16-7-8-19-27(24)35-28;2*1-17-25(18-9-3-2-4-10-18)19-11-7-13-21-27(19)29(17)22-14-8-16-24-26(22)28(21)20-12-5-6-15-23(20)30-24;2*1-13-14(2)24-18-10-6-12-20-21(18)23(16-8-3-4-11-19(16)25-20)17-9-5-7-15(13)22(17)24/h1-26H;1-20H;2*2-16H,1H3;2*3-12H,1-2H3
InChIKeyBBQNELAYIDCAFI-UHFFFAOYSA-N
MW2437.88 g/mol
LogP29.37
Rot. Bonds8

About 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (PubChem CID 157298768) has the molecular formula C169H114B6N6O3S3 and a molecular weight of 2437.88 g/mol. Its IUPAC name is 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.

Molecular Properties

Compound Name15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
PubChem CID157298768
Molecular FormulaC169H114B6N6O3S3
Molecular Weight2437.88 g/mol
Exact Mass2436.87
IUPAC Name15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
SMILESCc1c(-c2ccccc2)c2cccc3c2n1-c1cccc2c1B3c1ccccc1O2.Cc1c(-c2ccccc2)c2cccc3c2n1-c1cccc2c1B3c1ccccc1S2.Cc1c(C)n2c3c(cccc13)B1c3ccccc3Oc3cccc-2c31.Cc1c(C)n2c3c(cccc13)B1c3ccccc3Sc3cccc-2c31.c1ccc(-c2c(-c3ccccc3)n3c4c(cccc24)B2c4ccccc4Sc4cccc-3c42)cc1.c1ccc(C(c2ccccc2)(c2ccccc2)c2cn3c4c(cccc24)B2c4ccccc4Oc4cccc-3c42)cc1
InChIInChI=1S/C39H26BNO.C32H20BNS.C27H18BNO.C27H18BNS.C22H16BNO.C22H16BNS/c1-4-14-27(15-5-1)39(28-16-6-2-7-17-28,29-18-8-3-9-19-29)31-26-41-34-23-13-25-36-37(34)40(32-21-10-11-24-35(32)42-36)33-22-12-20-30(31)38(33)41;1-3-11-21(12-4-1)29-23-15-9-17-25-32(23)34(31(29)22-13-5-2-6-14-22)26-18-10-20-28-30(26)33(25)24-16-7-8-19-27(24)35-28;2*1-17-25(18-9-3-2-4-10-18)19-11-7-13-21-27(19)29(17)22-14-8-16-24-26(22)28(21)20-12-5-6-15-23(20)30-24;2*1-13-14(2)24-18-10-6-12-20-21(18)23(16-8-3-4-11-19(16)25-20)17-9-5-7-15(13)22(17)24/h1-26H;1-20H;2*2-16H,1H3;2*3-12H,1-2H3
InChIKeyBBQNELAYIDCAFI-UHFFFAOYSA-N
XLogP29.37
TPSA57.27 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002437.88
LogP ≤ 529.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene with MolForge

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Related Compounds

28-Carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-15,21,31,35,41-pentakis(2,6-difluorophenyl)-25-oxa-7,49-dithia-15,21,31,35,41-pentaza-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 162714385
28-Carbazol-9-yl-18,38-bis(1,8-difluorocarbazol-9-yl)-21,31,35,41-tetrakis(2,6-difluorophenyl)-15,25-dioxa-7,49-dithia-21,31,35,41-tetraza-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 162714519
3-[Dimethyl-[3-(15-oxa-4-thia-11-aza-21-azoniahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(24),2,5,7,9,16,18,20,22-nonaen-21-yl)propyl]azaniumyl]propyl-dimethyl-[3-(15-oxa-4-thia-11-aza-21-azoniahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(24),2,5,7,9,16,18,20,22-nonaen-21-yl)propyl]azanium
CID 132037089
1',5,11-Tri(carbazol-9-yl)-8'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654799
1',5,11-Tri(carbazol-9-yl)-6'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146654840
3'-(9H-acridin-10-yl)-5,11-di(carbazol-9-yl)-6'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146655974
3',5,11-Tri(carbazol-9-yl)-6'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146656024
20,30-Diphenoxy-27-phenyl-23-thia-17,27,33-triaza-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-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene
CID 148878155
5,11-Di(carbazol-9-yl)-1'-(3-isocyanocarbazol-9-yl)-6'-(3-phenothiazin-10-ylphenothiazin-10-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 153502724
20,30-Bis(4-tert-butylphenoxy)-27-phenyl-23-thia-17,27,33-triaza-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-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene
CID 153504224
20,30-Diphenoxy-23,27-dithia-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
CID 153504675
9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]carbazole;10-[3-(9,9-dimethylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-yl]-9,9-dimethylacridine;9,9-dimethyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]acridine;5-phenyl-10-[7-(9-pyridin-1-ium-1-yl-9H-acridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;5-phenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]phenazine;9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole
CID 157100199

Frequently Asked Questions

What is the IUPAC name of 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The IUPAC name of 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (CID 157298768) is 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.
What is the SMILES notation for 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The canonical SMILES for 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is Cc1c(-c2ccccc2)c2cccc3c2n1-c1cccc2c1B3c1ccccc1O2.Cc1c(-c2ccccc2)c2cccc3c2n1-c1cccc2c1B3c1ccccc1S2.Cc1c(C)n2c3c(cccc13)B1c3ccccc3Oc3cccc-2c31.Cc1c(C)n2c3c(cccc13)B1c3ccccc3Sc3cccc-2c31.c1ccc(-c2c(-c3ccccc3)n3c4c(cccc24)B2c4ccccc4Sc4cccc-3c42)cc1.c1ccc(C(c2ccccc2)(c2ccccc2)c2cn3c4c(cccc24)B2c4ccccc4Oc4cccc-3c42)cc1.
What is the InChIKey of 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
The InChIKey is BBQNELAYIDCAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26BNO.C32H20BNS.C27H18BNO.C27H18BNS.C22H16BNO.C22H16BNS/c1-4-14-27(15-5-1)39(28-16-6-2-7-17-28,29-18-8-3-9-19-29)31-26-41-34-23-13-25-36-37(34)40(32-21-10-11-24-35(32)42-36)33-22-12-20-30(31)38(33)41;1-3-11-21(12-4-1)29-23-15-9-17-25-32(23)34(31(29)22-13-5-2-6-14-22)26-18-10-20-28-30(26)33(25)24-16-7-8-19-27(24)35-28;2*1-17-25(18-9-3-2-4-10-18)19-11-7-13-21-27(19)29(17)22-14-8-16-24-26(22)28(21)20-12-5-6-15-23(20)30-24;2*1-13-14(2)24-18-10-6-12-20-21(18)23(16-8-3-4-11-19(16)25-20)17-9-5-7-15(13)22(17)24/h1-26H;1-20H;2*2-16H,1H3;2*3-12H,1-2H3.
What are the key properties of 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?
15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene has a molecular weight of 2437.88 g/mol, XLogP of 29.37, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dimethyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-dimethyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15,16-diphenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;15-methyl-16-phenyl-8-thia-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene;16-trityl-8-oxa-14-aza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is sourced from PubChem (CID 157298768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).