38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene

C62H61BN2OS — CID 174131970

IUPAC38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene
SMILESCC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2ccccc24)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C62H61BN2OS/c1-58(2,3)36-20-22-37(23-21-36)65-50-35-54-42(40-17-13-15-19-53(40)67-54)31-41(50)43-32-44-39-16-12-14-18-52(39)66-57(44)56-55(43)63(65)49-33-47-48(62(10,11)29-28-61(47,8)9)34-51(49)64(56)38-24-25-45-46(30-38)60(6,7)27-26-59(45,4)5/h12-25,30-35H,26-29H2,1-11H3
InChIKeyLHXBXFDPRDVYMH-UHFFFAOYSA-N
MW893.06 g/mol
LogP16.66
Rot. Bonds2

About 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene

38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene (PubChem CID 174131970) has the molecular formula C62H61BN2OS and a molecular weight of 893.06 g/mol. Its IUPAC name is 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene.

Molecular Properties

Compound Name38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene
PubChem CID174131970
Molecular FormulaC62H61BN2OS
Molecular Weight893.06 g/mol
Exact Mass892.46
IUPAC Name38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene
SMILESCC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2ccccc24)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C62H61BN2OS/c1-58(2,3)36-20-22-37(23-21-36)65-50-35-54-42(40-17-13-15-19-53(40)67-54)31-41(50)43-32-44-39-16-12-14-18-52(39)66-57(44)56-55(43)63(65)49-33-47-48(62(10,11)29-28-61(47,8)9)34-51(49)64(56)38-24-25-45-46(30-38)60(6,7)27-26-59(45,4)5/h12-25,30-35H,26-29H2,1-11H3
InChIKeyLHXBXFDPRDVYMH-UHFFFAOYSA-N
XLogP16.66
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.06
LogP ≤ 516.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene with MolForge

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Related Compounds

37-(4-tert-butylphenyl)-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3,21-dioxa-33-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12(38),13,15,17,19,22,24(36),25,27,29,31,34-hexadecaene
CID 174131802
15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-3,18-dioxa-41-thia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.017,25.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(46),28(44),29,31,33(38),39,42-hexadecaene
CID 174132014
15,45-bis(4-tert-butylphenyl)-7,7,10,10,34,34,37,37-octamethyl-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 174131722
41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-6,7-diphenyl-14-oxa-5,37-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene
CID 174132055
7-tert-butyl-41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33-tetramethyl-3,14-dioxa-37-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.013,21.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12,15,17,19,21,23(42),24(40),25,27,29(34),35,38-hexadecaene
CID 174132024
37-(4-tert-butylphenyl)-33,33-dimethyl-7-phenyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-oxa-3-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene
CID 174131538
30-(4-tert-butylphenyl)-38,38,41,41-tetramethyl-4-oxa-25,34-dithia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.03,11.05,10.015,51.016,28.018,26.019,24.031,47.033,45.035,44.037,42.048,52]dopentaconta-1(51),2(14),3(11),5,7,9,12,16,18(26),19,21,23,27,31(47),32,35,37(42),43,45,48(52),49-henicosaene
CID 174129913
42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene
CID 174142554
23-tert-butyl-27-(4-tert-butylphenyl)-8,8,11,11,15,15-hexamethyl-19-(4-phenylphenyl)-30-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.029,37.031,36]nonatriaconta-1(39),2(18),3,5,7(12),13,16,21(26),22,24,28,31,33,35,37-pentadecaene
CID 174131474
15,41-bis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-18-oxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31,33,35,38-hexadecaene
CID 174131482
23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene
CID 174129764
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 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene?
The IUPAC name of 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene (CID 174131970) is 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene.
What is the SMILES notation for 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene?
The canonical SMILES for 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)sc2ccccc24)C(C)(C)CCC5(C)C)cc1.
What is the InChIKey of 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene?
The InChIKey is LHXBXFDPRDVYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61BN2OS/c1-58(2,3)36-20-22-37(23-21-36)65-50-35-54-42(40-17-13-15-19-53(40)67-54)31-41(50)43-32-44-39-16-12-14-18-52(39)66-57(44)56-55(43)63(65)49-33-47-48(62(10,11)29-28-61(47,8)9)34-51(49)64(56)38-24-25-45-46(30-38)60(6,7)27-26-59(45,4)5/h12-25,30-35H,26-29H2,1-11H3.
What are the key properties of 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene?
38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene has a molecular weight of 893.06 g/mol, XLogP of 16.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 38-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-34-thia-12,38-diaza-1-boradecacyclo[22.14.1.02,11.04,9.013,39.014,22.016,21.025,37.027,35.028,33]nonatriaconta-2,4(9),10,13,16,18,20,22,24(39),25(37),26,28,30,32,35-pentadecaene is sourced from PubChem (CID 174131970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).