39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine

C259H186B6N18O3Si2 — CID 163927163

IUPAC39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2cc4c(cc2N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc(c21)O3)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1.C[Si]1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2cc4c(cc2N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc(c21)O3)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1.C[Si]1(C)c2ccccc2N(c2ccccc2)c2ccc3c(c21)Oc1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C87H62B2N6O.2C86H62B2N6OSi/c1-87(2)69-47-27-29-49-75(69)92(63-39-19-7-20-40-63)77-58-83-74(55-70(77)87)89-73-56-72-78(57-79(73)95(66-45-25-10-26-46-66)82-53-68(54-84(96-83)86(82)89)91(61-35-15-5-16-36-61)62-37-17-6-18-38-62)94(65-43-23-9-24-44-65)81-52-67(90(59-31-11-3-12-32-59)60-33-13-4-14-34-60)51-80-85(81)88(72)71-48-28-30-50-76(71)93(80)64-41-21-8-22-42-64;1-96(2)83-50-30-29-49-74(83)92(64-41-21-8-22-42-64)77-58-81-72(56-84(77)96)88-71-55-70-75(57-76(71)94(66-45-25-10-26-46-66)80-53-68(54-82(95-81)86(80)88)90(61-35-15-5-16-36-61)62-37-17-6-18-38-62)93(65-43-23-9-24-44-65)79-52-67(89(59-31-11-3-12-32-59)60-33-13-4-14-34-60)51-78-85(79)87(70)69-47-27-28-48-73(69)91(78)63-39-19-7-20-40-63;1-96(2)82-50-30-29-49-74(82)92(64-41-21-8-22-42-64)75-52-51-70-85(86(75)96)95-81-56-68(90(61-35-15-5-16-36-61)62-37-17-6-18-38-62)55-80-84(81)88(70)72-57-71-76(58-77(72)94(80)66-45-25-10-26-46-66)93(65-43-23-9-24-44-65)79-54-67(89(59-31-11-3-12-32-59)60-33-13-4-14-34-60)53-78-83(79)87(71)69-47-27-28-48-73(69)91(78)63-39-19-7-20-40-63/h3*3-58H,1-2H3
InChIKeyRFMPKOHONWVEQQ-UHFFFAOYSA-N
MW3719.50 g/mol
LogP54.66
Rot. Bonds30

About 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine

39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine (PubChem CID 163927163) has the molecular formula C259H186B6N18O3Si2 and a molecular weight of 3719.50 g/mol. Its IUPAC name is 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine.

Molecular Properties

Compound Name39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine
PubChem CID163927163
Molecular FormulaC259H186B6N18O3Si2
Molecular Weight3719.50 g/mol
Exact Mass3717.51
IUPAC Name39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2cc4c(cc2N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc(c21)O3)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1.C[Si]1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2cc4c(cc2N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc(c21)O3)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1.C[Si]1(C)c2ccccc2N(c2ccccc2)c2ccc3c(c21)Oc1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C87H62B2N6O.2C86H62B2N6OSi/c1-87(2)69-47-27-29-49-75(69)92(63-39-19-7-20-40-63)77-58-83-74(55-70(77)87)89-73-56-72-78(57-79(73)95(66-45-25-10-26-46-66)82-53-68(54-84(96-83)86(82)89)91(61-35-15-5-16-36-61)62-37-17-6-18-38-62)94(65-43-23-9-24-44-65)81-52-67(90(59-31-11-3-12-32-59)60-33-13-4-14-34-60)51-80-85(81)88(72)71-48-28-30-50-76(71)93(80)64-41-21-8-22-42-64;1-96(2)83-50-30-29-49-74(83)92(64-41-21-8-22-42-64)77-58-81-72(56-84(77)96)88-71-55-70-75(57-76(71)94(66-45-25-10-26-46-66)80-53-68(54-82(95-81)86(80)88)90(61-35-15-5-16-36-61)62-37-17-6-18-38-62)93(65-43-23-9-24-44-65)79-52-67(89(59-31-11-3-12-32-59)60-33-13-4-14-34-60)51-78-85(79)87(70)69-47-27-28-48-73(69)91(78)63-39-19-7-20-40-63;1-96(2)82-50-30-29-49-74(82)92(64-41-21-8-22-42-64)75-52-51-70-85(86(75)96)95-81-56-68(90(61-35-15-5-16-36-61)62-37-17-6-18-38-62)55-80-84(81)88(70)72-57-71-76(58-77(72)94(80)66-45-25-10-26-46-66)93(65-43-23-9-24-44-65)79-54-67(89(59-31-11-3-12-32-59)60-33-13-4-14-34-60)53-78-83(79)87(71)69-47-27-28-48-73(69)91(78)63-39-19-7-20-40-63/h3*3-58H,1-2H3
InChIKeyRFMPKOHONWVEQQ-UHFFFAOYSA-N
XLogP54.66
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms288
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003719.50
LogP ≤ 554.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine?
The IUPAC name of 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine (CID 163927163) is 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine.
What is the SMILES notation for 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine?
The canonical SMILES for 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine is CC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2cc4c(cc2N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc(c21)O3)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1.C[Si]1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2cc4c(cc2N(c2ccccc2)c2cc(N(c5ccccc5)c5ccccc5)cc(c21)O3)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1.C[Si]1(C)c2ccccc2N(c2ccccc2)c2ccc3c(c21)Oc1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1.
What is the InChIKey of 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine?
The InChIKey is RFMPKOHONWVEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H62B2N6O.2C86H62B2N6OSi/c1-87(2)69-47-27-29-49-75(69)92(63-39-19-7-20-40-63)77-58-83-74(55-70(77)87)89-73-56-72-78(57-79(73)95(66-45-25-10-26-46-66)82-53-68(54-84(96-83)86(82)89)91(61-35-15-5-16-36-61)62-37-17-6-18-38-62)94(65-43-23-9-24-44-65)81-52-67(90(59-31-11-3-12-32-59)60-33-13-4-14-34-60)51-80-85(81)88(72)71-48-28-30-50-76(71)93(80)64-41-21-8-22-42-64;1-96(2)83-50-30-29-49-74(83)92(64-41-21-8-22-42-64)77-58-81-72(56-84(77)96)88-71-55-70-75(57-76(71)94(66-45-25-10-26-46-66)80-53-68(54-82(95-81)86(80)88)90(61-35-15-5-16-36-61)62-37-17-6-18-38-62)93(65-43-23-9-24-44-65)79-52-67(89(59-31-11-3-12-32-59)60-33-13-4-14-34-60)51-78-85(79)87(70)69-47-27-28-48-73(69)91(78)63-39-19-7-20-40-63;1-96(2)82-50-30-29-49-74(82)92(64-41-21-8-22-42-64)75-52-51-70-85(86(75)96)95-81-56-68(90(61-35-15-5-16-36-61)62-37-17-6-18-38-62)55-80-84(81)88(70)72-57-71-76(58-77(72)94(80)66-45-25-10-26-46-66)93(65-43-23-9-24-44-65)79-54-67(89(59-31-11-3-12-32-59)60-33-13-4-14-34-60)53-78-83(79)87(71)69-47-27-28-48-73(69)91(78)63-39-19-7-20-40-63/h3*3-58H,1-2H3.
What are the key properties of 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine?
39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine has a molecular weight of 3719.50 g/mol, XLogP of 54.66, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine is sourced from PubChem (CID 163927163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).