22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine

C207H138B4N8O9S — CID 159441904

IUPAC22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine
SMILESCc1cc2c3c(c1)Oc1c(c4ccccc4c4c1c1ccccc1n4-c1ccccc1)B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.Cc1cc2c3c(c1)Oc1c4c(c5ccccc5c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2)N(c1ccccc1)c1ccccc1C4(C)C.Cc1cc2c3c(c1)Oc1c4c(c5ccccc5c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2)N(c1ccccc1)c1ccccc1O4.Cc1cc2c3c(c1)Oc1c4c(c5ccccc5c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2)N(c1ccccc1)c1ccccc1S4
InChIInChI=1S/C54H39BN2O2.C51H33BN2O3.C51H33BN2O2S.C51H33BN2O2/c1-34-31-45-51-46(32-34)59-53-48-52(57(37-23-11-6-12-24-37)43-30-18-17-29-42(43)54(48,2)3)41-28-16-15-27-40(41)50(53)55(51)49-39-26-14-13-25-38(39)44(33-47(49)58-45)56(35-19-7-4-8-20-35)36-21-9-5-10-22-36;1-32-29-43-48-44(30-32)57-50-47(38-25-13-14-26-39(38)49-51(50)56-42-28-16-15-27-40(42)54(49)35-21-9-4-10-22-35)52(48)46-37-24-12-11-23-36(37)41(31-45(46)55-43)53(33-17-5-2-6-18-33)34-19-7-3-8-20-34;1-32-29-42-48-43(30-32)56-50-47(38-25-13-14-26-39(38)49-51(50)57-45-28-16-15-27-40(45)54(49)35-21-9-4-10-22-35)52(48)46-37-24-12-11-23-36(37)41(31-44(46)55-42)53(33-17-5-2-6-18-33)34-19-7-3-8-20-34;1-32-29-43-49-44(30-32)56-51-46-40-27-15-16-28-41(40)54(35-21-9-4-10-22-35)50(46)39-26-14-13-25-38(39)48(51)52(49)47-37-24-12-11-23-36(37)42(31-45(47)55-43)53(33-17-5-2-6-18-33)34-19-7-3-8-20-34/h4-33H,1-3H3;2*2-31H,1H3;2-31H,1H3
InChIKeyLSGWETJMVZQGOV-UHFFFAOYSA-N
MW2956.74 g/mol
LogP48.71
Rot. Bonds16

About 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine

22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine (PubChem CID 159441904) has the molecular formula C207H138B4N8O9S and a molecular weight of 2956.74 g/mol. Its IUPAC name is 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine.

Molecular Properties

Compound Name22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine
PubChem CID159441904
Molecular FormulaC207H138B4N8O9S
Molecular Weight2956.74 g/mol
Exact Mass2955.07
IUPAC Name22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine
SMILESCc1cc2c3c(c1)Oc1c(c4ccccc4c4c1c1ccccc1n4-c1ccccc1)B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.Cc1cc2c3c(c1)Oc1c4c(c5ccccc5c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2)N(c1ccccc1)c1ccccc1C4(C)C.Cc1cc2c3c(c1)Oc1c4c(c5ccccc5c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2)N(c1ccccc1)c1ccccc1O4.Cc1cc2c3c(c1)Oc1c4c(c5ccccc5c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2)N(c1ccccc1)c1ccccc1S4
InChIInChI=1S/C54H39BN2O2.C51H33BN2O3.C51H33BN2O2S.C51H33BN2O2/c1-34-31-45-51-46(32-34)59-53-48-52(57(37-23-11-6-12-24-37)43-30-18-17-29-42(43)54(48,2)3)41-28-16-15-27-40(41)50(53)55(51)49-39-26-14-13-25-38(39)44(33-47(49)58-45)56(35-19-7-4-8-20-35)36-21-9-5-10-22-36;1-32-29-43-48-44(30-32)57-50-47(38-25-13-14-26-39(38)49-51(50)56-42-28-16-15-27-40(42)54(49)35-21-9-4-10-22-35)52(48)46-37-24-12-11-23-36(37)41(31-45(46)55-43)53(33-17-5-2-6-18-33)34-19-7-3-8-20-34;1-32-29-42-48-43(30-32)56-50-47(38-25-13-14-26-39(38)49-51(50)57-45-28-16-15-27-40(45)54(49)35-21-9-4-10-22-35)52(48)46-37-24-12-11-23-36(37)41(31-44(46)55-42)53(33-17-5-2-6-18-33)34-19-7-3-8-20-34;1-32-29-43-49-44(30-32)56-51-46-40-27-15-16-28-41(40)54(35-21-9-4-10-22-35)50(46)39-26-14-13-25-38(39)48(51)52(49)47-37-24-12-11-23-36(37)42(31-45(47)55-43)53(33-17-5-2-6-18-33)34-19-7-3-8-20-34/h4-33H,1-3H3;2*2-31H,1H3;2-31H,1H3
InChIKeyLSGWETJMVZQGOV-UHFFFAOYSA-N
XLogP48.71
TPSA110.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002956.74
LogP ≤ 548.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine with MolForge

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Launch Full Analysis

Related Compounds

23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine
CID 149310435
16-carbazol-9-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene;10-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)phenothiazine;10-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)phenoxazine;16-(9,9-dimethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene;N,N-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-amine
CID 160511236
N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine
CID 146833173
7,7,14,14-tetramethyl-2,9,12-triphenyl-5-[3-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)phenyl]quinolino[2,3-b]acridine;2,13,13-trimethyl-12-phenyl-5-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-a]acridine;6,8,8-trimethyl-13-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)-[1,4]benzoxathiino[2,3-c]acridine
CID 157321375
15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine
CID 149034665
9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
CID 153312277
7,7-dimethyl-N,N,12-triphenylbenzo[c]acridin-5-amine
CID 58489850
9-N,21-N-bis(3-methylphenyl)-9-N,21-N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine;9-N,21-N-bis(4-methylphenyl)-9-N,21-N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine;15-tert-butyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine;15-methyl-9-N,9-N,21-N,21-N,18-pentakis-phenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene-9,21-diamine
CID 160638279
9,9-dimethyl-10-phenyl-2-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]acridine;10-phenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]phenoxazine;10-phenyl-3-[9-phenyl-6-(10-phenylphenothiazin-3-yl)carbazol-3-yl]phenoxazine
CID 161400773
N,N-diphenyl-4-(10-phenylspiro[acridine-9,7'-thiochromeno[2,3-a]carbazole]-13'-yl)aniline
CID 134351920
8,8-dimethyl-13-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)-[1,4]benzoxathiino[2,3-c]acridine;13,13-dimethyl-12-phenyl-5-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)indolo[2,3-a]acridine;7,7,14,14-tetramethyl-5-phenyl-12-(10-phenylbenzo[b][1,4]benzoxaborinin-3-yl)quinolino[2,3-b]acridine
CID 157052632
N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine
CID 148670906

Frequently Asked Questions

What is the IUPAC name of 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine?
The IUPAC name of 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine (CID 159441904) is 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine.
What is the SMILES notation for 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine?
The canonical SMILES for 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine is Cc1cc2c3c(c1)Oc1c(c4ccccc4c4c1c1ccccc1n4-c1ccccc1)B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2.Cc1cc2c3c(c1)Oc1c4c(c5ccccc5c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2)N(c1ccccc1)c1ccccc1C4(C)C.Cc1cc2c3c(c1)Oc1c4c(c5ccccc5c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2)N(c1ccccc1)c1ccccc1O4.Cc1cc2c3c(c1)Oc1c4c(c5ccccc5c1B3c1c(cc(N(c3ccccc3)c3ccccc3)c3ccccc13)O2)N(c1ccccc1)c1ccccc1S4.
What is the InChIKey of 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine?
The InChIKey is LSGWETJMVZQGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39BN2O2.C51H33BN2O3.C51H33BN2O2S.C51H33BN2O2/c1-34-31-45-51-46(32-34)59-53-48-52(57(37-23-11-6-12-24-37)43-30-18-17-29-42(43)54(48,2)3)41-28-16-15-27-40(41)50(53)55(51)49-39-26-14-13-25-38(39)44(33-47(49)58-45)56(35-19-7-4-8-20-35)36-21-9-5-10-22-36;1-32-29-43-48-44(30-32)57-50-47(38-25-13-14-26-39(38)49-51(50)56-42-28-16-15-27-40(42)54(49)35-21-9-4-10-22-35)52(48)46-37-24-12-11-23-36(37)41(31-45(46)55-43)53(33-17-5-2-6-18-33)34-19-7-3-8-20-34;1-32-29-42-48-43(30-32)56-50-47(38-25-13-14-26-39(38)49-51(50)57-45-28-16-15-27-40(45)54(49)35-21-9-4-10-22-35)52(48)46-37-24-12-11-23-36(37)41(31-44(46)55-42)53(33-17-5-2-6-18-33)34-19-7-3-8-20-34;1-32-29-43-49-44(30-32)56-51-46-40-27-15-16-28-41(40)54(35-21-9-4-10-22-35)50(46)39-26-14-13-25-38(39)48(51)52(49)47-37-24-12-11-23-36(37)42(31-45(47)55-43)53(33-17-5-2-6-18-33)34-19-7-3-8-20-34/h4-33H,1-3H3;2*2-31H,1H3;2-31H,1H3.
What are the key properties of 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine?
22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine has a molecular weight of 2956.74 g/mol, XLogP of 48.71, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methyl-N,N,10-triphenyl-19,25-dioxa-10-aza-1-boranonacyclo[18.15.1.02,18.03,8.09,17.011,16.024,36.026,35.029,34]hexatriaconta-2(18),3,5,7,9(17),11,13,15,20,22,24(36),26(35),27,29,31,33-hexadecaen-28-amine;23-methyl-N,N,10-triphenyl-20,26-dioxa-17-thia-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;23-methyl-N,N,10-triphenyl-17,20,26-trioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine;17,17,23-trimethyl-N,N,10-triphenyl-20,26-dioxa-10-aza-1-boranonacyclo[19.15.1.02,19.03,8.09,18.011,16.025,37.027,36.030,35]heptatriaconta-2(19),3,5,7,9(18),11,13,15,21,23,25(37),27(36),28,30,32,34-hexadecaen-29-amine is sourced from PubChem (CID 159441904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).