6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene

C62H67BN2S — CID 174130722

IUPAC6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2sc4cc5c(cc4c2N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2cc(-c4ccccc4)cc-3c21)C(C)(C)CCC5(C)C
InChIInChI=1S/C62H67BN2S/c1-57(2,3)38-20-23-50-41(30-38)43-31-39(58(4,5)6)32-44-42-28-37(36-18-16-15-17-19-36)29-51-53(42)63(65(50)54(43)44)56-55(45-34-48-49(35-52(45)66-56)62(13,14)27-26-61(48,11)12)64(51)40-21-22-46-47(33-40)60(9,10)25-24-59(46,7)8/h15-23,28-35H,24-27H2,1-14H3
InChIKeyGAHXKHHJZWMUFB-UHFFFAOYSA-N
MW883.11 g/mol
LogP16.39
Rot. Bonds2

About 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene

6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene (PubChem CID 174130722) has the molecular formula C62H67BN2S and a molecular weight of 883.11 g/mol. Its IUPAC name is 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene.

Molecular Properties

Compound Name6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene
PubChem CID174130722
Molecular FormulaC62H67BN2S
Molecular Weight883.11 g/mol
Exact Mass882.51
IUPAC Name6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2sc4cc5c(cc4c2N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2cc(-c4ccccc4)cc-3c21)C(C)(C)CCC5(C)C
InChIInChI=1S/C62H67BN2S/c1-57(2,3)38-20-23-50-41(30-38)43-31-39(58(4,5)6)32-44-42-28-37(36-18-16-15-17-19-36)29-51-53(42)63(65(50)54(43)44)56-55(45-34-48-49(35-52(45)66-56)62(13,14)27-26-61(48,11)12)64(51)40-21-22-46-47(33-40)60(9,10)25-24-59(46,7)8/h15-23,28-35H,24-27H2,1-14H3
InChIKeyGAHXKHHJZWMUFB-UHFFFAOYSA-N
XLogP16.39
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.11
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene with MolForge

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Related Compounds

6,11-ditert-butyl-24,24,27,27,31,31-hexamethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.021,30.023,28.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene
CID 174132858
6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene
CID 174130133
25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 174096244
16-tert-butyl-12-(3,5-diphenylphenyl)-1,25-dimethyl-9-phenyl-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaene
CID 167371199
25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 167372949
5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(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 164931317
7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,36-diaza-1-boradecacyclo[18.16.1.121,25.02,14.04,13.06,11.016,37.026,35.027,32.036,38]octatriaconta-2(14),4,6(11),12,16,18,20(37),21,23,25(38),26(35),27,29,31,33-pentadecaene
CID 174015721
15,20-bis(4-tert-butylphenyl)-27,27,30,30-tetramethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,23-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.022,34.024,33.026,31.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,24,26(31),32-tetradecaene
CID 171751985
18-tert-butyl-23-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene
CID 174132591
18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),20,22(27),28-decaene
CID 167385737
25-tert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-N,N-bis(4-phenylphenyl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-decaen-18-amine
CID 164931380
34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene
CID 174130509

Frequently Asked Questions

What is the IUPAC name of 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene?
The IUPAC name of 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene (CID 174130722) is 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene.
What is the SMILES notation for 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene?
The canonical SMILES for 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2sc4cc5c(cc4c2N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2cc(-c4ccccc4)cc-3c21)C(C)(C)CCC5(C)C.
What is the InChIKey of 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene?
The InChIKey is GAHXKHHJZWMUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67BN2S/c1-57(2,3)38-20-23-50-41(30-38)43-31-39(58(4,5)6)32-44-42-28-37(36-18-16-15-17-19-36)29-51-53(42)63(65(50)54(43)44)56-55(45-34-48-49(35-52(45)66-56)62(13,14)27-26-61(48,11)12)64(51)40-21-22-46-47(33-40)60(9,10)25-24-59(46,7)8/h15-23,28-35H,24-27H2,1-14H3.
What are the key properties of 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene?
6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene has a molecular weight of 883.11 g/mol, XLogP of 16.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-ditert-butyl-24,24,27,27-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-3(8),4,6,9(34),10,12,14(33),15,17,20(32),21,23(28),29-tridecaene is sourced from PubChem (CID 174130722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).