3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane

C94H65B2I3N4S4 — CID 165060927

IUPAC3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane
SMILESCc1cc(N(c2ccccc2)c2ccc3c(-c4ccccc4)c(-c4ccccc4)sc3c2)cc(N(c2ccccc2)c2csc3ccccc23)c1.Cc1cc2c3c(c1)N(c1ccccc1)c1c(sc4ccccc14)B3c1cc3c(-c4ccccc4)c(-c4ccccc4)sc3cc1N2c1ccccc1.IB(I)I
InChIInChI=1S/C47H31BN2S2.C47H34N2S2.BI3/c1-30-26-39-44-40(27-30)50(34-22-12-5-13-23-34)45-35-24-14-15-25-41(35)52-47(45)48(44)37-28-36-42(29-38(37)49(39)33-20-10-4-11-21-33)51-46(32-18-8-3-9-19-32)43(36)31-16-6-2-7-17-31;1-33-28-39(30-40(29-33)49(37-22-12-5-13-23-37)43-32-50-44-25-15-14-24-41(43)44)48(36-20-10-4-11-21-36)38-26-27-42-45(31-38)51-47(35-18-8-3-9-19-35)46(42)34-16-6-2-7-17-34;2-1(3)4/h2-29H,1H3;2-32H,1H3;
InChIKeyREMDZYAMSGJIGK-UHFFFAOYSA-N
MW1781.19 g/mol
LogP28.82
Rot. Bonds12

About 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane

3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane (PubChem CID 165060927) has the molecular formula C94H65B2I3N4S4 and a molecular weight of 1781.19 g/mol. Its IUPAC name is 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane.

Molecular Properties

Compound Name3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane
PubChem CID165060927
Molecular FormulaC94H65B2I3N4S4
Molecular Weight1781.19 g/mol
Exact Mass1780.14
IUPAC Name3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane
SMILESCc1cc(N(c2ccccc2)c2ccc3c(-c4ccccc4)c(-c4ccccc4)sc3c2)cc(N(c2ccccc2)c2csc3ccccc23)c1.Cc1cc2c3c(c1)N(c1ccccc1)c1c(sc4ccccc14)B3c1cc3c(-c4ccccc4)c(-c4ccccc4)sc3cc1N2c1ccccc1.IB(I)I
InChIInChI=1S/C47H31BN2S2.C47H34N2S2.BI3/c1-30-26-39-44-40(27-30)50(34-22-12-5-13-23-34)45-35-24-14-15-25-41(35)52-47(45)48(44)37-28-36-42(29-38(37)49(39)33-20-10-4-11-21-33)51-46(32-18-8-3-9-19-32)43(36)31-16-6-2-7-17-31;1-33-28-39(30-40(29-33)49(37-22-12-5-13-23-37)43-32-50-44-25-15-14-24-41(43)44)48(36-20-10-4-11-21-36)38-26-27-42-45(31-38)51-47(35-18-8-3-9-19-35)46(42)34-16-6-2-7-17-34;2-1(3)4/h2-29H,1H3;2-32H,1H3;
InChIKeyREMDZYAMSGJIGK-UHFFFAOYSA-N
XLogP28.82
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001781.19
LogP ≤ 528.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane with MolForge

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Related Compounds

18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7-oxa-39-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine
CID 164735514
14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine
CID 164708560
29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine
CID 174140627
15,41-diphenyl-18,21,25,28,31,38-hexakis(2,4,6-trimethylphenyl)-7,49-dithia-15,21,25,31,35,41-hexaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16(57),17,19,23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene;18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-21,25,31-tris(2,4,6-trimethylphenyl)-7,49-dithia-15,21,25,31,35,41-hexaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16(57),17,19,23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine;21,25,31,35-tetrakis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-7,49-dithia-15,21,25,31,35,41-hexaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16(57),17,19,23,26,28,30(55),32,34(52),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine;tris(1,3,5-trimethylbenzene);18,28,38-trimethyl-15,41-diphenyl-21,25,31-tris(2,4,6-trimethylphenyl)-7,49-dithia-15,21,25,31,35,41-hexaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16(57),17,19,23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 163796886
24-tert-butyl-14,20-bis(4-tert-butylphenyl)-7,7-dimethyl-17-(trideuteriomethyl)-9-oxa-3-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.04,12.06,10.019,27.021,26]heptacosa-2(13),4,6(10),11,15,17,19(27),21(26),22,24-decaene;triiodoborane;1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-(3,3-dimethyl-2H-thieno[2,3-f][1]benzofuran-7-yl)-5-(trideuteriomethyl)benzene-1,3-diamine
CID 164975057
18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 165170161
14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine
CID 169046153
18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),34,36-hexadecaene-18,28-diamine
CID 174286732
N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine
CID 162423869
18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 170519953
3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane
CID 164982697
N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine
CID 155654384

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane?
The IUPAC name of 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane (CID 165060927) is 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane.
What is the SMILES notation for 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane?
The canonical SMILES for 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane is Cc1cc(N(c2ccccc2)c2ccc3c(-c4ccccc4)c(-c4ccccc4)sc3c2)cc(N(c2ccccc2)c2csc3ccccc23)c1.Cc1cc2c3c(c1)N(c1ccccc1)c1c(sc4ccccc14)B3c1cc3c(-c4ccccc4)c(-c4ccccc4)sc3cc1N2c1ccccc1.IB(I)I.
What is the InChIKey of 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane?
The InChIKey is REMDZYAMSGJIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31BN2S2.C47H34N2S2.BI3/c1-30-26-39-44-40(27-30)50(34-22-12-5-13-23-34)45-35-24-14-15-25-41(35)52-47(45)48(44)37-28-36-42(29-38(37)49(39)33-20-10-4-11-21-33)51-46(32-18-8-3-9-19-32)43(36)31-16-6-2-7-17-31;1-33-28-39(30-40(29-33)49(37-22-12-5-13-23-37)43-32-50-44-25-15-14-24-41(43)44)48(36-20-10-4-11-21-36)38-26-27-42-45(31-38)51-47(35-18-8-3-9-19-35)46(42)34-16-6-2-7-17-34;2-1(3)4/h2-29H,1H3;2-32H,1H3;.
What are the key properties of 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane?
3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane has a molecular weight of 1781.19 g/mol, XLogP of 28.82, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-benzothiophen-3-yl)-1-N-(2,3-diphenyl-1-benzothiophen-6-yl)-5-methyl-1-N,3-N-diphenylbenzene-1,3-diamine;14-methyl-5,6,11,17-tetraphenyl-7,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.019,24]heptacosa-2,4(8),5,9,12(27),13,15,18(26),19,21,23-undecaene;triiodoborane is sourced from PubChem (CID 165060927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).