7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene

C61H50BN3S3 — CID 170666701

IUPAC7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene
SMILESCC(C)(C)c1ccc(N2c3cccc4c3B(c3ccc5cc3N4c3c(ccc4c3sc3ccccc34)Sc3ccccc3N5c3ccccc3)c3sc4cc5c(cc4c32)C(C)(C)CC5(C)C)cc1
InChIInChI=1S/C61H50BN3S3/c1-59(2,3)36-24-26-38(27-25-36)64-47-20-15-21-48-54(47)62(58-55(64)42-33-43-44(34-53(42)68-58)61(6,7)35-60(43,4)5)45-30-28-39-32-49(45)65(48)56-52(31-29-41-40-18-11-13-22-50(40)67-57(41)56)66-51-23-14-12-19-46(51)63(39)37-16-9-8-10-17-37/h8-34H,35H2,1-7H3
InChIKeyDQKVNUGFOPWNMN-UHFFFAOYSA-N
MW932.11 g/mol
LogP16.54
Rot. Bonds2

About 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene

7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene (PubChem CID 170666701) has the molecular formula C61H50BN3S3 and a molecular weight of 932.11 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene
PubChem CID170666701
Molecular FormulaC61H50BN3S3
Molecular Weight932.11 g/mol
Exact Mass931.33
IUPAC Name7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene
SMILESCC(C)(C)c1ccc(N2c3cccc4c3B(c3ccc5cc3N4c3c(ccc4c3sc3ccccc34)Sc3ccccc3N5c3ccccc3)c3sc4cc5c(cc4c32)C(C)(C)CC5(C)C)cc1
InChIInChI=1S/C61H50BN3S3/c1-59(2,3)36-24-26-38(27-25-36)64-47-20-15-21-48-54(47)62(58-55(64)42-33-43-44(34-53(42)68-58)61(6,7)35-60(43,4)5)45-30-28-39-32-49(45)65(48)56-52(31-29-41-40-18-11-13-22-50(40)67-57(41)56)66-51-23-14-12-19-46(51)63(39)37-16-9-8-10-17-37/h8-34H,35H2,1-7H3
InChIKeyDQKVNUGFOPWNMN-UHFFFAOYSA-N
XLogP16.54
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.11
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene with MolForge

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Related Compounds

14-(4-tert-butylphenyl)-7,7,9,9,17,25,25,27,27-nonamethyl-20-phenyl-3,31-dithia-14,20-diaza-1-boranonacyclo[17.13.1.02,13.04,12.06,10.015,33.021,32.022,30.024,28]tritriaconta-2(13),4,6(10),11,15,17,19(33),21(32),22,24(28),29-undecaene
CID 163514870
15-tert-butyl-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
CID 167373877
15-(4-tert-butylphenyl)-7,7,10,10,18,24-hexamethyl-21-(3-methylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 164931370
18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-phenyl-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 170520001
5,5,8,8,23,23,26,26-octamethyl-18-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 167371336
11-(1-adamantyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene
CID 170666685
25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-15-(3-phenylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 167371186
24-tert-butyl-15-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-21-(2-phenylphenyl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 164930985
15-(4-tert-butylphenyl)-7,7,10,10,26,26,29,29-octamethyl-21-phenyl-18-(2-phenylpropan-2-yl)-3,33-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,13.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2(14),4,6(11),12,16,18,20(35),22(34),23,25(30),31-undecaene
CID 163623591
18-(4-tert-butylphenyl)-12-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-(2-methylphenyl)-N-(3-methylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
CID 167371737
11-(2,3,4,5,6-pentadeuteriophenyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene
CID 170666923
15,21,25,31-tetrakis(4-tert-butylphenyl)-39,39-dimethyl-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-heptadecaene
CID 162423773

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene?
The IUPAC name of 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene (CID 170666701) is 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene.
What is the SMILES notation for 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene?
The canonical SMILES for 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3ccc5cc3N4c3c(ccc4c3sc3ccccc34)Sc3ccccc3N5c3ccccc3)c3sc4cc5c(cc4c32)C(C)(C)CC5(C)C)cc1.
What is the InChIKey of 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene?
The InChIKey is DQKVNUGFOPWNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50BN3S3/c1-59(2,3)36-24-26-38(27-25-36)64-47-20-15-21-48-54(47)62(58-55(64)42-33-43-44(34-53(42)68-58)61(6,7)35-60(43,4)5)45-30-28-39-32-49(45)65(48)56-52(31-29-41-40-18-11-13-22-50(40)67-57(41)56)66-51-23-14-12-19-46(51)63(39)37-16-9-8-10-17-37/h8-34H,35H2,1-7H3.
What are the key properties of 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene?
7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene has a molecular weight of 932.11 g/mol, XLogP of 16.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-12,12,14,14-tetramethyl-25-phenyl-18,32,43-trithia-1,7,25-triaza-20-boradodecacyclo[22.21.2.12,6.08,19.09,17.011,15.021,46.026,31.033,45.036,44.037,42.020,48]octatetraconta-2,4,6(48),8(19),9,11(15),16,21(46),22,24(47),26,28,30,33(45),34,36(44),37,39,41-nonadecaene is sourced from PubChem (CID 170666701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).