25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene

C201H117B8N19O2 — CID 157157848

IUPAC25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
SMILESCc1c2c(cc3c1N(c1ccccn1)c1ccc4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4ccc(c1c43)N2c1ccccn1.Cc1c2c(cc3c1N(c1cccnc1)c1ccc4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4ccc(c1c43)N2c1cccnc1.c1ccc(N2c3cc4c(cc3B3c5ccccc5-n5c6ccccc6c6ccc2c3c65)B2c3ccccc3-n3c5ccccc5c5ccc(c2c53)O4)cc1.c1ccc(N2c3ccc4c5ccccc5n5c4c3B(c3ccccc3-5)c3cc4c(nc32)Oc2ccc3c5ccccc5n5c3c2B4c2ccccc2-5)cc1
InChIInChI=1S/2C53H32B2N6.C48H27B2N3O.C47H26B2N4O/c1-31-50-40(54-38-16-4-8-20-44(38)60-42-18-6-2-14-34(42)36-22-24-46(48(54)52(36)60)58(50)32-12-10-26-56-29-32)28-41-51(31)59(33-13-11-27-57-30-33)47-25-23-37-35-15-3-7-19-43(35)61-45-21-9-5-17-39(45)55(41)49(47)53(37)61;1-31-50-38(54-36-16-4-8-20-42(36)58-40-18-6-2-14-32(40)34-24-26-44(48(54)52(34)58)60(50)46-22-10-12-28-56-46)30-39-51(31)61(47-23-11-13-29-57-47)45-27-25-35-33-15-3-7-19-41(33)59-43-21-9-5-17-37(43)55(39)49(45)53(35)59;1-2-12-28(13-3-1)51-41-24-22-31-29-14-4-8-18-37(29)52-39-20-10-6-16-33(39)49(45(41)47(31)52)35-26-36-44(27-42(35)51)54-43-25-23-32-30-15-5-9-19-38(30)53-40-21-11-7-17-34(40)50(36)46(43)48(32)53;1-2-12-27(13-3-1)51-40-24-22-30-28-14-4-8-18-36(28)52-38-20-10-6-16-32(38)48(42(40)44(30)52)34-26-35-47(50-46(34)51)54-41-25-23-31-29-15-5-9-19-37(29)53-39-21-11-7-17-33(39)49(35)43(41)45(31)53/h2*2-30H,1H3;1-27H;1-26H
InChIKeyAMAILGPLNRFTDV-UHFFFAOYSA-N
MW2916.77 g/mol
LogP30.66
Rot. Bonds6

About 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene

25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene (PubChem CID 157157848) has the molecular formula C201H117B8N19O2 and a molecular weight of 2916.77 g/mol. Its IUPAC name is 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene.

Molecular Properties

Compound Name25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
PubChem CID157157848
Molecular FormulaC201H117B8N19O2
Molecular Weight2916.77 g/mol
Exact Mass2916.04
IUPAC Name25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
SMILESCc1c2c(cc3c1N(c1ccccn1)c1ccc4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4ccc(c1c43)N2c1ccccn1.Cc1c2c(cc3c1N(c1cccnc1)c1ccc4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4ccc(c1c43)N2c1cccnc1.c1ccc(N2c3cc4c(cc3B3c5ccccc5-n5c6ccccc6c6ccc2c3c65)B2c3ccccc3-n3c5ccccc5c5ccc(c2c53)O4)cc1.c1ccc(N2c3ccc4c5ccccc5n5c4c3B(c3ccccc3-5)c3cc4c(nc32)Oc2ccc3c5ccccc5n5c3c2B4c2ccccc2-5)cc1
InChIInChI=1S/2C53H32B2N6.C48H27B2N3O.C47H26B2N4O/c1-31-50-40(54-38-16-4-8-20-44(38)60-42-18-6-2-14-34(42)36-22-24-46(48(54)52(36)60)58(50)32-12-10-26-56-29-32)28-41-51(31)59(33-13-11-27-57-30-33)47-25-23-37-35-15-3-7-19-43(35)61-45-21-9-5-17-39(45)55(41)49(47)53(37)61;1-31-50-38(54-36-16-4-8-20-42(36)58-40-18-6-2-14-32(40)34-24-26-44(48(54)52(34)58)60(50)46-22-10-12-28-56-46)30-39-51(31)61(47-23-11-13-29-57-47)45-27-25-35-33-15-3-7-19-41(33)59-43-21-9-5-17-37(43)55(39)49(45)53(35)59;1-2-12-28(13-3-1)51-41-24-22-31-29-14-4-8-18-37(29)52-39-20-10-6-16-33(39)49(45(41)47(31)52)35-26-36-44(27-42(35)51)54-43-25-23-32-30-15-5-9-19-38(30)53-40-21-11-7-17-34(40)50(36)46(43)48(32)53;1-2-12-27(13-3-1)51-40-24-22-30-28-14-4-8-18-36(28)52-38-20-10-6-16-32(38)48(42(40)44(30)52)34-26-35-47(50-46(34)51)54-41-25-23-31-29-15-5-9-19-37(29)53-39-21-11-7-17-33(39)49(35)43(41)45(31)53/h2*2-30H,1H3;1-27H;1-26H
InChIKeyAMAILGPLNRFTDV-UHFFFAOYSA-N
XLogP30.66
TPSA141.79 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002916.77
LogP ≤ 530.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?
The IUPAC name of 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene (CID 157157848) is 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene.
What is the SMILES notation for 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?
The canonical SMILES for 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene is Cc1c2c(cc3c1N(c1ccccn1)c1ccc4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4ccc(c1c43)N2c1ccccn1.Cc1c2c(cc3c1N(c1cccnc1)c1ccc4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4ccc(c1c43)N2c1cccnc1.c1ccc(N2c3cc4c(cc3B3c5ccccc5-n5c6ccccc6c6ccc2c3c65)B2c3ccccc3-n3c5ccccc5c5ccc(c2c53)O4)cc1.c1ccc(N2c3ccc4c5ccccc5n5c4c3B(c3ccccc3-5)c3cc4c(nc32)Oc2ccc3c5ccccc5n5c3c2B4c2ccccc2-5)cc1.
What is the InChIKey of 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?
The InChIKey is AMAILGPLNRFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C53H32B2N6.C48H27B2N3O.C47H26B2N4O/c1-31-50-40(54-38-16-4-8-20-44(38)60-42-18-6-2-14-34(42)36-22-24-46(48(54)52(36)60)58(50)32-12-10-26-56-29-32)28-41-51(31)59(33-13-11-27-57-30-33)47-25-23-37-35-15-3-7-19-43(35)61-45-21-9-5-17-39(45)55(41)49(47)53(37)61;1-31-50-38(54-36-16-4-8-20-42(36)58-40-18-6-2-14-32(40)34-24-26-44(48(54)52(34)58)60(50)46-22-10-12-28-56-46)30-39-51(31)61(47-23-11-13-29-57-47)45-27-25-35-33-15-3-7-19-41(33)59-43-21-9-5-17-37(43)55(39)49(45)53(35)59;1-2-12-28(13-3-1)51-41-24-22-31-29-14-4-8-18-37(29)52-39-20-10-6-16-33(39)49(45(41)47(31)52)35-26-36-44(27-42(35)51)54-43-25-23-32-30-15-5-9-19-38(30)53-40-21-11-7-17-34(40)50(36)46(43)48(32)53;1-2-12-27(13-3-1)51-40-24-22-30-28-14-4-8-18-36(28)52-38-20-10-6-16-32(38)48(42(40)44(30)52)34-26-35-47(50-46(34)51)54-41-25-23-31-29-15-5-9-19-37(29)53-39-21-11-7-17-33(39)49(35)43(41)45(31)53/h2*2-30H,1H3;1-27H;1-26H.
What are the key properties of 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?
25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene has a molecular weight of 2916.77 g/mol, XLogP of 30.66, 6 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methyl-23,27-dipyridin-2-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-methyl-23,27-dipyridin-3-yl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,25,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6,8,10,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene is sourced from PubChem (CID 157157848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).