20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene

C60H46B2N4O2S — CID 156621692

IUPAC20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene
SMILESc1ccc2c(c1)CCCN2c1cc2c3c(c1)N1CCCc4cccc(c41)B3c1cc3c(cc1O2)sc1cc2c(cc13)B1c3cccc4c3N(CCC4)c3cc(N4CCCc5ccccc54)cc(c31)O2
InChIInChI=1S/C60H46B2N4O2S/c1-3-21-47-35(11-1)15-7-23-63(47)39-27-49-57-53(29-39)67-51-33-55-41(31-45(51)61(57)43-19-5-13-37-17-9-25-65(49)59(37)43)42-32-46-52(34-56(42)69-55)68-54-30-40(64-24-8-16-36-12-2-4-22-48(36)64)28-50-58(54)62(46)44-20-6-14-38-18-10-26-66(50)60(38)44/h1-6,11-14,19-22,27-34H,7-10,15-18,23-26H2
InChIKeyIITDHGUBLKMYFK-UHFFFAOYSA-N
MW908.75 g/mol
LogP10.26
Rot. Bonds2

About 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene

20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene (PubChem CID 156621692) has the molecular formula C60H46B2N4O2S and a molecular weight of 908.75 g/mol. Its IUPAC name is 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene.

Molecular Properties

Compound Name20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene
PubChem CID156621692
Molecular FormulaC60H46B2N4O2S
Molecular Weight908.75 g/mol
Exact Mass908.35
IUPAC Name20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene
SMILESc1ccc2c(c1)CCCN2c1cc2c3c(c1)N1CCCc4cccc(c41)B3c1cc3c(cc1O2)sc1cc2c(cc13)B1c3cccc4c3N(CCC4)c3cc(N4CCCc5ccccc54)cc(c31)O2
InChIInChI=1S/C60H46B2N4O2S/c1-3-21-47-35(11-1)15-7-23-63(47)39-27-49-57-53(29-39)67-51-33-55-41(31-45(51)61(57)43-19-5-13-37-17-9-25-65(49)59(37)43)42-32-46-52(34-56(42)69-55)68-54-30-40(64-24-8-16-36-12-2-4-22-48(36)64)28-50-58(54)62(46)44-20-6-14-38-18-10-26-66(50)60(38)44/h1-6,11-14,19-22,27-34H,7-10,15-18,23-26H2
InChIKeyIITDHGUBLKMYFK-UHFFFAOYSA-N
XLogP10.26
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.75
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene with MolForge

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Related Compounds

17-N,17-N,27-N,27-N,24-pentakis-phenyl-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene-17,27-diamine
CID 158655893
10,16-diaza-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2(27),3,5,11(25),12,14,20,22,24(26)-nonaene
CID 163607388
27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene
CID 160864679
10,19-diphenyl-1,10,19,36-tetraza-27-boradodecacyclo[20.19.1.127,37.128,32.02,21.03,11.04,9.012,20.013,18.026,42.036,44.041,43]tetratetraconta-2,4,6,8,11,13,15,17,20,22,24,26(42),28(44),29,31,37,39,41(43)-octadecaene;9,15,35,41,61,67-hexaza-1,27,53-triborapentacosacyclo[60.16.1.12,6.19,28.110,14.115,22.135,54.136,40.141,48.167,74.07,60.08,33.016,21.034,59.042,47.066,79.068,73.026,85.027,86.032,84.052,82.053,83.058,81.061,87.078,80]heptaoctaconta-2(87),3,5,7,10,12,14(86),16,18,20,22,24,26(85),28(84),29,31,33,36,38,40(83),42,44,46,48,50,52(82),54(81),55,57,59,62,64,66(79),68,70,72,74,76,78(80)-nonatriacontaene;27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene
CID 160864678
23,37-bis(3,4-dihydro-2H-quinolin-1-yl)-26,30,34-trithia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene;23,37-ditert-butyl-26,30,34-trithia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene;23-N,37-N-diphenyl-23-N,37-N-di(propan-2-yl)-26,30,34-trithia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine
CID 162091480
23-N,23-N,37-N,37-N-tetraphenyl-26,34-dioxa-30-thia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine
CID 156621746
23,37-bis(3,4-dihydro-2H-quinolin-1-yl)-26,30,34-trioxa-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene;23-N,23-N,37-N,37-N,26,30,34-heptakis-phenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine;23-N,23-N,37-N,37-N,30-pentakis-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine;30-phenyl-26,34-dioxa-15,30,45-triaza-1,8-diborapentadecacyclo[36.13.2.222,25.02,33.04,31.05,29.07,27.08,24.09,14.015,23.016,21.035,52.039,44.045,53.046,51]pentapentaconta-2,4(31),5(29),6,9,11,13,16,18,20,22,24,27,32,35(52),36,38(53),39,41,43,46,48,50,54-tetracosaene;26,30,34-triphenyl-15,26,30,34,45-pentaza-1,8-diborapentadecacyclo[36.13.2.222,25.02,33.04,31.05,29.07,27.08,24.09,14.015,23.016,21.035,52.039,44.045,53.046,51]pentapentaconta-2,4(31),5(29),6,9,11,13,16,18,20,22,24,27,32,35(52),36,38(53),39,41,43,46,48,50,54-tetracosaene
CID 159413158
24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene
CID 161203204
9-(3,4-dihydro-2H-quinolin-1-yl)-15-N,15-N,25-N,25-N,18,22-hexakis-phenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine;9-(9,9-dimethylacridin-10-yl)-15-N,15-N,25-N,25-N,18,22-hexakis-phenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 163864889
9-(3,4-dihydro-2H-quinolin-1-yl)-15-N,15-N,25-N,25-N,22,28-hexakis-phenyl-12,18-dioxa-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;9-(9,9-dimethylacridin-10-yl)-15-N,15-N,25-N,25-N,22,28-hexakis-phenyl-12,18-dioxa-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 163424147
CID 157247197
CID 157247197
ethane;1-phenyl-3,4-dihydro-2H-quinoline
CID 145126037

Frequently Asked Questions

What is the IUPAC name of 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene?
The IUPAC name of 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene (CID 156621692) is 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene.
What is the SMILES notation for 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene?
The canonical SMILES for 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene is c1ccc2c(c1)CCCN2c1cc2c3c(c1)N1CCCc4cccc(c41)B3c1cc3c(cc1O2)sc1cc2c(cc13)B1c3cccc4c3N(CCC4)c3cc(N4CCCc5ccccc54)cc(c31)O2.
What is the InChIKey of 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene?
The InChIKey is IITDHGUBLKMYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46B2N4O2S/c1-3-21-47-35(11-1)15-7-23-63(47)39-27-49-57-53(29-39)67-51-33-55-41(31-45(51)61(57)43-19-5-13-37-17-9-25-65(49)59(37)43)42-32-46-52(34-56(42)69-55)68-54-30-40(64-24-8-16-36-12-2-4-22-48(36)64)28-50-58(54)62(46)44-20-6-14-38-18-10-26-66(50)60(38)44/h1-6,11-14,19-22,27-34H,7-10,15-18,23-26H2.
What are the key properties of 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene?
20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene has a molecular weight of 908.75 g/mol, XLogP of 10.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20,34-bis(3,4-dihydro-2H-quinolin-1-yl)-23,31-dioxa-27-thia-17,37-diaza-1,8-diboratridecacyclo[30.13.1.18,18.19,13.137,41.02,30.04,28.05,26.07,24.036,46.017,49.022,48.045,47]nonatetraconta-2,4(28),5(26),6,9(49),10,12,18(48),19,21,24,29,32,34,36(46),41,43,45(47)-octadecaene is sourced from PubChem (CID 156621692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).