15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine

C207H141B8N7O11S4 — CID 162024616

IUPAC15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine
SMILESCC(C)c1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc4c1B3Sc1ccccc1-4)B1Oc3ccccc3-c3cc(N(c4ccccc4)c4ccccc4)cc(c31)O2.Cc1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc4c1B3Sc1ccccc1-4)B1Oc3ccccc3-c3cc(N(c4ccccc4)c4ccccc4)cc(c31)O2.Cc1cc2c3c(c1)-c1ccccc1OB3c1cc3c(c(C(C)C)c1O2)Oc1cc(C)cc2c1B3Sc1ccccc1-2.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-c2ccccc2OB4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4Sc2ccccc2-3)cc1
InChIInChI=1S/C60H39B2N3O2S.C57H40B2N2O3S.C55H36B2N2O3S.C35H26B2O3S/c1-6-20-40(21-7-1)63(41-22-8-2-9-23-41)45-34-50-48-31-17-19-33-58(48)68-62-51-38-52-56(39-53(51)65(54(36-45)59(50)62)44-28-14-5-15-29-44)66-57-37-46(35-49-47-30-16-18-32-55(47)67-61(52)60(49)57)64(42-24-10-3-11-25-42)43-26-12-4-13-27-43;1-36(2)53-56-47(58-54-45(43-27-15-17-29-49(43)64-58)31-41(33-50(54)62-56)60(37-19-7-3-8-20-37)38-21-9-4-10-22-38)35-48-57(53)63-51-34-42(32-46-44-28-16-18-30-52(44)65-59(48)55(46)51)61(39-23-11-5-12-24-39)40-25-13-6-14-26-40;1-35-54-46(56-52-44(42-26-14-16-28-48(42)62-56)30-40(32-49(52)60-54)58(36-18-6-2-7-19-36)37-20-8-3-9-21-37)34-47-55(35)61-50-33-41(31-45-43-27-15-17-29-51(43)63-57(47)53(45)50)59(38-22-10-4-11-23-38)39-24-12-5-13-25-39;1-18(2)31-34-25(36-32-23(13-19(3)15-28(32)38-34)21-9-5-7-11-27(21)40-36)17-26-35(31)39-29-16-20(4)14-24-22-10-6-8-12-30(22)41-37(26)33(24)29/h1-39H;3-36H,1-2H3;2-34H,1H3;5-18H,1-4H3
InChIKeyYVEYETPFMZZZOV-UHFFFAOYSA-N
MW3117.21 g/mol
LogP45.43
Rot. Bonds21

About 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine

15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine (PubChem CID 162024616) has the molecular formula C207H141B8N7O11S4 and a molecular weight of 3117.21 g/mol. Its IUPAC name is 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine
PubChem CID162024616
Molecular FormulaC207H141B8N7O11S4
Molecular Weight3117.21 g/mol
Exact Mass3116.03
IUPAC Name15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine
SMILESCC(C)c1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc4c1B3Sc1ccccc1-4)B1Oc3ccccc3-c3cc(N(c4ccccc4)c4ccccc4)cc(c31)O2.Cc1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc4c1B3Sc1ccccc1-4)B1Oc3ccccc3-c3cc(N(c4ccccc4)c4ccccc4)cc(c31)O2.Cc1cc2c3c(c1)-c1ccccc1OB3c1cc3c(c(C(C)C)c1O2)Oc1cc(C)cc2c1B3Sc1ccccc1-2.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-c2ccccc2OB4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4Sc2ccccc2-3)cc1
InChIInChI=1S/C60H39B2N3O2S.C57H40B2N2O3S.C55H36B2N2O3S.C35H26B2O3S/c1-6-20-40(21-7-1)63(41-22-8-2-9-23-41)45-34-50-48-31-17-19-33-58(48)68-62-51-38-52-56(39-53(51)65(54(36-45)59(50)62)44-28-14-5-15-29-44)66-57-37-46(35-49-47-30-16-18-32-55(47)67-61(52)60(49)57)64(42-24-10-3-11-25-42)43-26-12-4-13-27-43;1-36(2)53-56-47(58-54-45(43-27-15-17-29-49(43)64-58)31-41(33-50(54)62-56)60(37-19-7-3-8-20-37)38-21-9-4-10-22-38)35-48-57(53)63-51-34-42(32-46-44-28-16-18-30-52(44)65-59(48)55(46)51)61(39-23-11-5-12-24-39)40-25-13-6-14-26-40;1-35-54-46(56-52-44(42-26-14-16-28-48(42)62-56)30-40(32-49(52)60-54)58(36-18-6-2-7-19-36)37-20-8-3-9-21-37)34-47-55(35)61-50-33-41(31-45-43-27-15-17-29-51(43)63-57(47)53(45)50)59(38-22-10-4-11-23-38)39-24-12-5-13-25-39;1-18(2)31-34-25(36-32-23(13-19(3)15-28(32)38-34)21-9-5-7-11-27(21)40-36)17-26-35(31)39-29-16-20(4)14-24-22-10-6-8-12-30(22)41-37(26)33(24)29/h1-39H;3-36H,1-2H3;2-34H,1H3;5-18H,1-4H3
InChIKeyYVEYETPFMZZZOV-UHFFFAOYSA-N
XLogP45.43
TPSA124.21 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms237
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003117.21
LogP ≤ 545.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine?
The IUPAC name of 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine (CID 162024616) is 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine.
What is the SMILES notation for 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine?
The canonical SMILES for 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine is CC(C)c1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc4c1B3Sc1ccccc1-4)B1Oc3ccccc3-c3cc(N(c4ccccc4)c4ccccc4)cc(c31)O2.Cc1c2c(cc3c1Oc1cc(N(c4ccccc4)c4ccccc4)cc4c1B3Sc1ccccc1-4)B1Oc3ccccc3-c3cc(N(c4ccccc4)c4ccccc4)cc(c31)O2.Cc1cc2c3c(c1)-c1ccccc1OB3c1cc3c(c(C(C)C)c1O2)Oc1cc(C)cc2c1B3Sc1ccccc1-2.c1ccc(N(c2ccccc2)c2cc3c4c(c2)-c2ccccc2OB4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4Sc2ccccc2-3)cc1.
What is the InChIKey of 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine?
The InChIKey is YVEYETPFMZZZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39B2N3O2S.C57H40B2N2O3S.C55H36B2N2O3S.C35H26B2O3S/c1-6-20-40(21-7-1)63(41-22-8-2-9-23-41)45-34-50-48-31-17-19-33-58(48)68-62-51-38-52-56(39-53(51)65(54(36-45)59(50)62)44-28-14-5-15-29-44)66-57-37-46(35-49-47-30-16-18-32-55(47)67-61(52)60(49)57)64(42-24-10-3-11-25-42)43-26-12-4-13-27-43;1-36(2)53-56-47(58-54-45(43-27-15-17-29-49(43)64-58)31-41(33-50(54)62-56)60(37-19-7-3-8-20-37)38-21-9-4-10-22-38)35-48-57(53)63-51-34-42(32-46-44-28-16-18-30-52(44)65-59(48)55(46)51)61(39-23-11-5-12-24-39)40-25-13-6-14-26-40;1-35-54-46(56-52-44(42-26-14-16-28-48(42)62-56)30-40(32-49(52)60-54)58(36-18-6-2-7-19-36)37-20-8-3-9-21-37)34-47-55(35)61-50-33-41(31-45-43-27-15-17-29-51(43)63-57(47)53(45)50)59(38-22-10-4-11-23-38)39-24-12-5-13-25-39;1-18(2)31-34-25(36-32-23(13-19(3)15-28(32)38-34)21-9-5-7-11-27(21)40-36)17-26-35(31)39-29-16-20(4)14-24-22-10-6-8-12-30(22)41-37(26)33(24)29/h1-39H;3-36H,1-2H3;2-34H,1H3;5-18H,1-4H3.
What are the key properties of 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine?
15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine has a molecular weight of 3117.21 g/mol, XLogP of 45.43, 21 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 15,25-dimethyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene;20-methyl-15-N,15-N,25-N,25-N-tetraphenyl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,22-pentakis-phenyl-6,18-dioxa-34-thia-22-aza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N-tetraphenyl-20-propan-2-yl-6,18,22-trioxa-34-thia-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.07,12.027,35.028,33.017,36]hexatriaconta-2(21),3,7,9,11,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine is sourced from PubChem (CID 162024616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).