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

C58H59BN2S — CID 174135740

IUPAC19-(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
SMILESCCCCc1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3c-4cccc3C3(C)CCCCC23C)c(-c2ccccc2)c1
InChIInChI=1S/C58H59BN2S/c1-8-9-19-37-26-27-48(42(32-37)39-22-14-11-15-23-39)60-49-34-40(38-20-12-10-13-21-38)33-43-41-24-18-25-45-52(41)61(58(7)29-17-16-28-57(45,58)6)59(51(43)49)54-53(60)44-35-46-47(36-50(44)62-54)56(4,5)31-30-55(46,2)3/h10-15,18,20-27,32-36H,8-9,16-17,19,28-31H2,1-7H3
InChIKeyJAMVHBJQGIFUCL-UHFFFAOYSA-N
MW827.00 g/mol
LogP14.91
Rot. Bonds6

About 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

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 (PubChem CID 174135740) has the molecular formula C58H59BN2S and a molecular weight of 827.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-(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
PubChem CID174135740
Molecular FormulaC58H59BN2S
Molecular Weight827.00 g/mol
Exact Mass826.45
IUPAC Name19-(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
SMILESCCCCc1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3c-4cccc3C3(C)CCCCC23C)c(-c2ccccc2)c1
InChIInChI=1S/C58H59BN2S/c1-8-9-19-37-26-27-48(42(32-37)39-22-14-11-15-23-39)60-49-34-40(38-20-12-10-13-21-38)33-43-41-24-18-25-45-52(41)61(58(7)29-17-16-28-57(45,58)6)59(51(43)49)54-53(60)44-35-46-47(36-50(44)62-54)56(4,5)31-30-55(46,2)3/h10-15,18,20-27,32-36H,8-9,16-17,19,28-31H2,1-7H3
InChIKeyJAMVHBJQGIFUCL-UHFFFAOYSA-N
XLogP14.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene]
CID 174140202
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
11-butyl-3,8,23,23,34,34,37,37,41,41-decamethyl-26-(2-phenylphenyl)-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.030,42.031,40.033,38.013,45]pentatetraconta-9,11,13(45),14,16(24),17,19,21,25(44),27(43),28,30(42),31,33(38),39-pentadecaene
CID 174140343
26-(4-butyl-2-phenylphenyl)-3,8,16,16-tetramethyl-37-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.030,38.031,36.013,41]hentetraconta-9,11,13(41),14,17,19,21,23,25(40),27(39),28,30(38),31,33,35-pentadecaene
CID 174140303
15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene
CID 174142525
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
17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)-9,9,25,25,28,28-hexamethyl-32-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(29),30-tridecaene
CID 174124575
20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene
CID 174134850
27-tert-butyl-19-(4-tert-butyl-2-phenylphenyl)-9,9,12,12,22,30,35-heptamethyl-5-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.04,16.06,15.08,13.024,37.030,35.036,38]octatriaconta-2,4(16),6,8(13),14,17,20,22,24(37),25(38),26,28-dodecaene
CID 174124783
27-(4-butyl-2-phenylphenyl)-17,17,33,33,36,36-hexamethyl-9,9-diphenyl-29-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),30,32(37),38-hexadecaene
CID 174140171
27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
CID 174134569
40-(4-butyl-2-phenylphenyl)-7,12,25,25,29,29,32,32-octamethyl-13,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,12.014,41.015,20.023,39.024,36.026,35.028,33.013,42]dotetraconta-2(42),3,5,14(41),15,17,19,21,23(39),24(36),26,28(33),34,37-tetradecaene
CID 174137628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3c-4cccc3C3(C)CCCCC23C)c(-c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is JAMVHBJQGIFUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59BN2S/c1-8-9-19-37-26-27-48(42(32-37)39-22-14-11-15-23-39)60-49-34-40(38-20-12-10-13-21-38)33-43-41-24-18-25-45-52(41)61(58(7)29-17-16-28-57(45,58)6)59(51(43)49)54-53(60)44-35-46-47(36-50(44)62-54)56(4,5)31-30-55(46,2)3/h10-15,18,20-27,32-36H,8-9,16-17,19,28-31H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 827.00 g/mol, XLogP of 14.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174135740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).