4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene

C210H134B8N10 — CID 160874334

IUPAC4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene
SMILESc1ccc(-c2ccc3c(c2)-c2ccccc2B2c4cc5c(cc4-c4cc(-c6ccccc6)ccc4N23)B2c3ccccc3-c3cc(-c4ccccc4)ccc3N2c2ccc(-c3ccccc3)cc2-5)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2ccccc2B2c4cccc5c4-c4c(cccc4N4B5c5ccccc5-c5cc(N(c6ccccc6)c6ccccc6)ccc54)N23)cc1.c1ccc2c(c1)B1c3cc4c(cc3-c3ccccc3N1c1ccccc1-2)B1c2ccccc2-c2ccccc2N1c1ccccc1-4.c1ccc2c(c1)B1c3ccccc3-c3cc4c(cc3N1c1ccccc1-2)-c1ccccc1B1c2ccccc2-c2ccccc2N14
InChIInChI=1S/C66H42B2N2.C60H40B2N4.2C42H26B2N2/c1-5-17-43(18-6-1)47-29-33-63-55(37-47)51-25-13-15-27-59(51)67-61-41-54-58-40-50(46-23-11-4-12-24-46)32-36-66(58)70-64-34-30-48(44-19-7-2-8-20-44)38-56(64)52-26-14-16-28-60(52)68(70)62(54)42-53(61)57-39-49(31-35-65(57)69(63)67)45-21-9-3-10-22-45;1-5-19-41(20-6-1)63(42-21-7-2-8-22-42)45-35-37-55-49(39-45)47-27-13-15-29-51(47)61-53-31-17-32-54-59(53)60-57(65(55)61)33-18-34-58(60)66-56-38-36-46(40-50(56)48-28-14-16-30-52(48)62(54)66)64(43-23-9-3-10-24-43)44-25-11-4-12-26-44;1-7-19-35-27(13-1)31-17-5-11-23-39(31)45-41-25-34-30-16-4-10-22-38(30)44-36-20-8-2-14-28(36)32-18-6-12-24-40(32)46(44)42(34)26-33(41)29-15-3-9-21-37(29)43(35)45;1-7-19-35-27(13-1)29-15-3-9-21-39(29)45-41-23-11-5-17-31(41)33-26-38-34(25-37(33)43(35)45)32-18-6-12-24-42(32)46-40-22-10-4-16-30(40)28-14-2-8-20-36(28)44(38)46/h1-42H;1-40H;2*1-26H
InChIKeySMEJEQABMCTKAD-UHFFFAOYSA-N
MW2883.95 g/mol
LogP41.93
Rot. Bonds10

About 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene

4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene (PubChem CID 160874334) has the molecular formula C210H134B8N10 and a molecular weight of 2883.95 g/mol. Its IUPAC name is 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene.

Molecular Properties

Compound Name4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene
PubChem CID160874334
Molecular FormulaC210H134B8N10
Molecular Weight2883.95 g/mol
Exact Mass2883.15
IUPAC Name4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene
SMILESc1ccc(-c2ccc3c(c2)-c2ccccc2B2c4cc5c(cc4-c4cc(-c6ccccc6)ccc4N23)B2c3ccccc3-c3cc(-c4ccccc4)ccc3N2c2ccc(-c3ccccc3)cc2-5)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2ccccc2B2c4cccc5c4-c4c(cccc4N4B5c5ccccc5-c5cc(N(c6ccccc6)c6ccccc6)ccc54)N23)cc1.c1ccc2c(c1)B1c3cc4c(cc3-c3ccccc3N1c1ccccc1-2)B1c2ccccc2-c2ccccc2N1c1ccccc1-4.c1ccc2c(c1)B1c3ccccc3-c3cc4c(cc3N1c1ccccc1-2)-c1ccccc1B1c2ccccc2-c2ccccc2N14
InChIInChI=1S/C66H42B2N2.C60H40B2N4.2C42H26B2N2/c1-5-17-43(18-6-1)47-29-33-63-55(37-47)51-25-13-15-27-59(51)67-61-41-54-58-40-50(46-23-11-4-12-24-46)32-36-66(58)70-64-34-30-48(44-19-7-2-8-20-44)38-56(64)52-26-14-16-28-60(52)68(70)62(54)42-53(61)57-39-49(31-35-65(57)69(63)67)45-21-9-3-10-22-45;1-5-19-41(20-6-1)63(42-21-7-2-8-22-42)45-35-37-55-49(39-45)47-27-13-15-29-51(47)61-53-31-17-32-54-59(53)60-57(65(55)61)33-18-34-58(60)66-56-38-36-46(40-50(56)48-28-14-16-30-52(48)62(54)66)64(43-23-9-3-10-24-43)44-25-11-4-12-26-44;1-7-19-35-27(13-1)31-17-5-11-23-39(31)45-41-25-34-30-16-4-10-22-38(30)44-36-20-8-2-14-28(36)32-18-6-12-24-40(32)46(44)42(34)26-33(41)29-15-3-9-21-37(29)43(35)45;1-7-19-35-27(13-1)29-15-3-9-21-39(29)45-41-23-11-5-17-31(41)33-26-38-34(25-37(33)43(35)45)32-18-6-12-24-42(32)46-40-22-10-4-16-30(40)28-14-2-8-20-36(28)44(38)46/h1-42H;1-40H;2*1-26H
InChIKeySMEJEQABMCTKAD-UHFFFAOYSA-N
XLogP41.93
TPSA32.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms228
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002883.95
LogP ≤ 541.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene?
The IUPAC name of 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene (CID 160874334) is 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene.
What is the SMILES notation for 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene?
The canonical SMILES for 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene is c1ccc(-c2ccc3c(c2)-c2ccccc2B2c4cc5c(cc4-c4cc(-c6ccccc6)ccc4N23)B2c3ccccc3-c3cc(-c4ccccc4)ccc3N2c2ccc(-c3ccccc3)cc2-5)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)-c2ccccc2B2c4cccc5c4-c4c(cccc4N4B5c5ccccc5-c5cc(N(c6ccccc6)c6ccccc6)ccc54)N23)cc1.c1ccc2c(c1)B1c3cc4c(cc3-c3ccccc3N1c1ccccc1-2)B1c2ccccc2-c2ccccc2N1c1ccccc1-4.c1ccc2c(c1)B1c3ccccc3-c3cc4c(cc3N1c1ccccc1-2)-c1ccccc1B1c2ccccc2-c2ccccc2N14.
What is the InChIKey of 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene?
The InChIKey is SMEJEQABMCTKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42B2N2.C60H40B2N4.2C42H26B2N2/c1-5-17-43(18-6-1)47-29-33-63-55(37-47)51-25-13-15-27-59(51)67-61-41-54-58-40-50(46-23-11-4-12-24-46)32-36-66(58)70-64-34-30-48(44-19-7-2-8-20-44)38-56(64)52-26-14-16-28-60(52)68(70)62(54)42-53(61)57-39-49(31-35-65(57)69(63)67)45-21-9-3-10-22-45;1-5-19-41(20-6-1)63(42-21-7-2-8-22-42)45-35-37-55-49(39-45)47-27-13-15-29-51(47)61-53-31-17-32-54-59(53)60-57(65(55)61)33-18-34-58(60)66-56-38-36-46(40-50(56)48-28-14-16-30-52(48)62(54)66)64(43-23-9-3-10-24-43)44-25-11-4-12-26-44;1-7-19-35-27(13-1)31-17-5-11-23-39(31)45-41-25-34-30-16-4-10-22-38(30)44-36-20-8-2-14-28(36)32-18-6-12-24-40(32)46(44)42(34)26-33(41)29-15-3-9-21-37(29)43(35)45;1-7-19-35-27(13-1)29-15-3-9-21-39(29)45-41-23-11-5-17-31(41)33-26-38-34(25-37(33)43(35)45)32-18-6-12-24-42(32)46-40-22-10-4-16-30(40)28-14-2-8-20-36(28)44(38)46/h1-42H;1-40H;2*1-26H.
What are the key properties of 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene?
4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene has a molecular weight of 2883.95 g/mol, XLogP of 41.93, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,27-diaza-17,40-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1,3(24),5,7,9,11,13,15,18,20,22,25,28,30,32,34,36,38,41,43,45-henicosaene;17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11,13,15,18,20,22,24,28,30,32,34,36,38,41,43,45-henicosaene;6-N,6-N,30-N,30-N-tetraphenyl-2,34-diaza-15,21-diboradecacyclo[18.18.2.02,15.03,8.09,14.016,40.021,34.022,27.028,33.035,39]tetraconta-1(39),3(8),4,6,9,11,13,16(40),17,19,22,24,26,28(33),29,31,35,37-octadecaene-6,30-diamine;13,21,36,44-tetraphenyl-17,40-diaza-4,27-diboraundecacyclo[24.20.0.03,24.04,17.05,10.011,16.018,23.027,40.028,33.034,39.041,46]hexatetraconta-1(26),2,5,7,9,11(16),12,14,18(23),19,21,24,28,30,32,34(39),35,37,41(46),42,44-henicosaene is sourced from PubChem (CID 160874334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).