16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene

C62H67BN2S — CID 174135839

IUPAC16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene
SMILESCCCCc1ccc2c(c1)C1(C)C=CC(C)C3=C1C1(C)C(=C4c5ccccc5SC43C)c3cc(-c4c(C)cccc4C)cc4c3B(c3cc(CCCC)cc5c3N4C3(C)CCCCC53C)N21
InChIInChI=1S/C62H67BN2S/c1-11-13-22-40-26-27-48-45(32-40)58(6)31-28-39(5)52-57(58)61(9)53(54-43-24-15-16-25-50(43)66-62(52,54)10)44-35-42(51-37(3)20-19-21-38(51)4)36-49-55(44)63(65(48)61)47-34-41(23-14-12-2)33-46-56(47)64(49)60(8)30-18-17-29-59(46,60)7/h15-16,19-21,24-28,31-36,39H,11-14,17-18,22-23,29-30H2,1-10H3
InChIKeyXXRXQNOTGBHNHN-UHFFFAOYSA-N
MW883.11 g/mol
LogP14.66
Rot. Bonds7

About 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene

16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene (PubChem CID 174135839) has the molecular formula C62H67BN2S and a molecular weight of 883.11 g/mol. Its IUPAC name is 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene.

Molecular Properties

Compound Name16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene
PubChem CID174135839
Molecular FormulaC62H67BN2S
Molecular Weight883.11 g/mol
Exact Mass882.51
IUPAC Name16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene
SMILESCCCCc1ccc2c(c1)C1(C)C=CC(C)C3=C1C1(C)C(=C4c5ccccc5SC43C)c3cc(-c4c(C)cccc4C)cc4c3B(c3cc(CCCC)cc5c3N4C3(C)CCCCC53C)N21
InChIInChI=1S/C62H67BN2S/c1-11-13-22-40-26-27-48-45(32-40)58(6)31-28-39(5)52-57(58)61(9)53(54-43-24-15-16-25-50(43)66-62(52,54)10)44-35-42(51-37(3)20-19-21-38(51)4)36-49-55(44)63(65(48)61)47-34-41(23-14-12-2)33-46-56(47)64(49)60(8)30-18-17-29-59(46,60)7/h15-16,19-21,24-28,31-36,39H,11-14,17-18,22-23,29-30H2,1-10H3
InChIKeyXXRXQNOTGBHNHN-UHFFFAOYSA-N
XLogP14.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.11
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene with MolForge

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Related Compounds

25-butyl-18,28,31,33,42-pentamethylspiro[34-thia-3,21-diaza-2-boradodecacyclo[26.13.2.12,16.13,11.04,9.021,42.022,27.032,43.033,41.035,40.015,45.020,44]pentatetraconta-1(41),4,6,8,11,13,15(45),16(44),17,19,22(27),23,25,29,32(43),35,37,39-octadecaene-10,9'-fluorene]
CID 174142868
26-butyl-12,12,29,32,34,43-hexamethyl-3-(4-methylphenyl)-35-thia-3,22-diaza-2-boradodecacyclo[27.13.2.12,10.04,9.011,19.013,18.022,43.023,28.033,44.034,42.036,41.021,45]pentatetraconta-1(42),4,6,8,10,13,15,17,19,21(45),23(28),24,26,30,33(44),36,38,40-octadecaene
CID 174139700
12-butyl-4,9,31,34,36,40,40,43,43,49-decamethyl-47-thia-3,24-diaza-2-boratetradecacyclo[29.17.2.12,15.13,10.04,9.016,21.024,49.025,30.035,50.036,48.037,46.039,44.014,52.023,51]dopentaconta-1(48),10,12,14(52),15(51),16,18,20,22,25,27,29,32,35(50),37(46),38,44-heptadecaene
CID 174137618
11-tert-butyl-3,8-dimethyl-24-(2-methylphenyl)-19-phenyl-15-(4-phenylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene
CID 174123419
22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene
CID 174142024
16-butyl-7,12-dimethyl-25-oxa-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.026,31.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),26,28,30-tridecaene
CID 174136448
N,N-bis(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-22,27-dimethyl-3-oxa-11,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,10.04,9.012,29.022,27.028,30]triaconta-2(10),4,6,8,12,14,16(29),17(30),18,20-decaen-14-amine
CID 174135882
19-(4-butyl-2-phenylphenyl)-3,8,24,24,27,27-hexamethyl-16-phenyl-31-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-9,11,13(34),14(33),15,17,20(32),21,23(28),29-decaene
CID 174135740
11,18-ditert-butyl-15-(4-tert-butylphenyl)-3,8-dimethyl-24-(2-methylphenyl)-2,15-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(25),9(27),10,12,16(21),17,19,22(26),23-nonaene
CID 174014395
16-butyl-3,8-dimethyl-26,26-diphenyl-2,19-diaza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.020,25.013,34.031,33]tetratriaconta-9,11,13(34),14(32),15,17,20,22,24,27,29,31(33)-dodecaene
CID 174135827
27-tert-butyl-2-(4-tert-butylphenyl)-19,24-dimethyl-15-(2-methylphenyl)-2,18-diaza-1-boraoctacyclo[15.12.1.118,25.03,12.05,10.013,30.019,24.029,31]hentriaconta-3,5,7,9,11,13(30),14,16,25(31),26,28-undecaene
CID 174127563
22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene
CID 174140310

Frequently Asked Questions

What is the IUPAC name of 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene?
The IUPAC name of 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene (CID 174135839) is 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene.
What is the SMILES notation for 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene?
The canonical SMILES for 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene is CCCCc1ccc2c(c1)C1(C)C=CC(C)C3=C1C1(C)C(=C4c5ccccc5SC43C)c3cc(-c4c(C)cccc4C)cc4c3B(c3cc(CCCC)cc5c3N4C3(C)CCCCC53C)N21.
What is the InChIKey of 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene?
The InChIKey is XXRXQNOTGBHNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67BN2S/c1-11-13-22-40-26-27-48-45(32-40)58(6)31-28-39(5)52-57(58)61(9)53(54-43-24-15-16-25-50(43)66-62(52,54)10)44-35-42(51-37(3)20-19-21-38(51)4)36-49-55(44)63(65(48)61)47-34-41(23-14-12-2)33-46-56(47)64(49)60(8)30-18-17-29-59(46,60)7/h15-16,19-21,24-28,31-36,39H,11-14,17-18,22-23,29-30H2,1-10H3.
What are the key properties of 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene?
16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene has a molecular weight of 883.11 g/mol, XLogP of 14.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,24-dibutyl-4-(2,6-dimethylphenyl)-8,13,27,30,32,41-hexamethyl-33-thia-7,20-diaza-19-boradodecacyclo[25.13.2.12,6.17,14.08,13.020,41.021,26.031,42.032,40.034,39.018,43.019,44]tetratetraconta-1(40),2(44),3,5,14(43),15,17,21(26),22,24,28,31(42),34,36,38-pentadecaene is sourced from PubChem (CID 174135839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).