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

C188H128B6N10S9 — CID 162091480

IUPAC23,37-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
SMILESCC(C)(C)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1S2)sc1cc2c(cc13)B1c3c(cc(C(C)(C)C)cc3-n3c4ccccc4c4cccc1c43)S2.CC(C)N(c1ccccc1)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1S2)sc1cc2c(cc13)B1c3c(cc(N(c4ccccc4)C(C)C)cc3-n3c4ccccc4c4cccc1c43)S2.c1ccc2c(c1)CCCN2c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1S2)sc1cc2c(cc13)B1c3c(cc(N4CCCc5ccccc54)cc3-n3c4ccccc4c4cccc1c43)S2
InChIInChI=1S/C66H42B2N4S3.C66H46B2N4S3.C56H40B2N2S3/c1-5-23-51-37(13-1)15-11-27-69(51)39-29-55-63-61(31-39)74-59-35-57-45(33-49(59)67(63)47-21-9-19-43-41-17-3-7-25-53(41)71(55)65(43)47)46-34-50-60(36-58(46)73-57)75-62-32-40(70-28-12-16-38-14-2-6-24-52(38)70)30-56-64(62)68(50)48-22-10-20-44-42-18-4-8-26-54(42)72(56)66(44)48;1-37(2)69(39-17-7-5-8-18-39)41-29-55-63-61(31-41)74-59-35-57-47(33-51(59)67(63)49-25-15-23-45-43-21-11-13-27-53(43)71(55)65(45)49)48-34-52-60(36-58(48)73-57)75-62-32-42(70(38(3)4)40-19-9-6-10-20-40)30-56-64(62)68(52)50-26-16-24-46-44-22-12-14-28-54(44)72(56)66(46)50;1-55(2,3)29-21-43-51-49(23-29)62-47-27-45-35(25-39(47)57(51)37-17-11-15-33-31-13-7-9-19-41(31)59(43)53(33)37)36-26-40-48(28-46(36)61-45)63-50-24-30(56(4,5)6)22-44-52(50)58(40)38-18-12-16-34-32-14-8-10-20-42(32)60(44)54(34)38/h1-10,13-14,17-26,29-36H,11-12,15-16,27-28H2;5-38H,1-4H3;7-28H,1-6H3
InChIKeyZDRAZMUYAALRBN-UHFFFAOYSA-N
MW2880.64 g/mol
LogP38.37
Rot. Bonds8

About 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

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 (PubChem CID 162091480) has the molecular formula C188H128B6N10S9 and a molecular weight of 2880.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23,37-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
PubChem CID162091480
Molecular FormulaC188H128B6N10S9
Molecular Weight2880.64 g/mol
Exact Mass2878.84
IUPAC Name23,37-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
SMILESCC(C)(C)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1S2)sc1cc2c(cc13)B1c3c(cc(C(C)(C)C)cc3-n3c4ccccc4c4cccc1c43)S2.CC(C)N(c1ccccc1)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1S2)sc1cc2c(cc13)B1c3c(cc(N(c4ccccc4)C(C)C)cc3-n3c4ccccc4c4cccc1c43)S2.c1ccc2c(c1)CCCN2c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1S2)sc1cc2c(cc13)B1c3c(cc(N4CCCc5ccccc54)cc3-n3c4ccccc4c4cccc1c43)S2
InChIInChI=1S/C66H42B2N4S3.C66H46B2N4S3.C56H40B2N2S3/c1-5-23-51-37(13-1)15-11-27-69(51)39-29-55-63-61(31-39)74-59-35-57-45(33-49(59)67(63)47-21-9-19-43-41-17-3-7-25-53(41)71(55)65(43)47)46-34-50-60(36-58(46)73-57)75-62-32-40(70-28-12-16-38-14-2-6-24-52(38)70)30-56-64(62)68(50)48-22-10-20-44-42-18-4-8-26-54(42)72(56)66(44)48;1-37(2)69(39-17-7-5-8-18-39)41-29-55-63-61(31-41)74-59-35-57-47(33-51(59)67(63)49-25-15-23-45-43-21-11-13-27-53(43)71(55)65(45)49)48-34-52-60(36-58(48)73-57)75-62-32-42(70(38(3)4)40-19-9-6-10-20-40)30-56-64(62)68(52)50-26-16-24-46-44-22-12-14-28-54(44)72(56)66(46)50;1-55(2,3)29-21-43-51-49(23-29)62-47-27-45-35(25-39(47)57(51)37-17-11-15-33-31-13-7-9-19-41(31)59(43)53(33)37)36-26-40-48(28-46(36)61-45)63-50-24-30(56(4,5)6)22-44-52(50)58(40)38-18-12-16-34-32-14-8-10-20-42(32)60(44)54(34)38/h1-10,13-14,17-26,29-36H,11-12,15-16,27-28H2;5-38H,1-4H3;7-28H,1-6H3
InChIKeyZDRAZMUYAALRBN-UHFFFAOYSA-N
XLogP38.37
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms213
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002880.64
LogP ≤ 538.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1S2)sc1cc2c(cc13)B1c3c(cc(C(C)(C)C)cc3-n3c4ccccc4c4cccc1c43)S2.CC(C)N(c1ccccc1)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1S2)sc1cc2c(cc13)B1c3c(cc(N(c4ccccc4)C(C)C)cc3-n3c4ccccc4c4cccc1c43)S2.c1ccc2c(c1)CCCN2c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1S2)sc1cc2c(cc13)B1c3c(cc(N4CCCc5ccccc54)cc3-n3c4ccccc4c4cccc1c43)S2.
What is the InChIKey of 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?
The InChIKey is ZDRAZMUYAALRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42B2N4S3.C66H46B2N4S3.C56H40B2N2S3/c1-5-23-51-37(13-1)15-11-27-69(51)39-29-55-63-61(31-39)74-59-35-57-45(33-49(59)67(63)47-21-9-19-43-41-17-3-7-25-53(41)71(55)65(43)47)46-34-50-60(36-58(46)73-57)75-62-32-40(70-28-12-16-38-14-2-6-24-52(38)70)30-56-64(62)68(50)48-22-10-20-44-42-18-4-8-26-54(42)72(56)66(44)48;1-37(2)69(39-17-7-5-8-18-39)41-29-55-63-61(31-41)74-59-35-57-47(33-51(59)67(63)49-25-15-23-45-43-21-11-13-27-53(43)71(55)65(45)49)48-34-52-60(36-58(48)73-57)75-62-32-42(70(38(3)4)40-19-9-6-10-20-40)30-56-64(62)68(52)50-26-16-24-46-44-22-12-14-28-54(44)72(56)66(46)50;1-55(2,3)29-21-43-51-49(23-29)62-47-27-45-35(25-39(47)57(51)37-17-11-15-33-31-13-7-9-19-41(31)59(43)53(33)37)36-26-40-48(28-46(36)61-45)63-50-24-30(56(4,5)6)22-44-52(50)58(40)38-18-12-16-34-32-14-8-10-20-42(32)60(44)54(34)38/h1-10,13-14,17-26,29-36H,11-12,15-16,27-28H2;5-38H,1-4H3;7-28H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 2880.64 g/mol, XLogP of 38.37, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162091480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).