23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene

C70H63BN2OS — CID 174131720

IUPAC23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)B1c3c(cc4c(oc5ccccc54)c3-c3cc4c(cc3N1c1ccc(-c3ccccc3)cc1)sc1cc3c(cc14)C(C)(C)CCC3(C)C)N2c1ccc(C(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C70H63BN2OS/c1-67(2,3)45-27-31-57(49(35-45)44-21-15-12-16-22-44)72-58-32-28-46(68(4,5)6)36-56(58)71-65-60(72)39-52-48-23-17-18-24-61(48)74-66(52)64(65)53-37-50-51-38-54-55(70(9,10)34-33-69(54,7)8)40-62(51)75-63(50)41-59(53)73(71)47-29-25-43(26-30-47)42-19-13-11-14-20-42/h11-32,35-41H,33-34H2,1-10H3
InChIKeyKWWVOFZNPDRDPV-UHFFFAOYSA-N
MW991.17 g/mol
LogP18.94
Rot. Bonds4

About 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene

23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene (PubChem CID 174131720) has the molecular formula C70H63BN2OS and a molecular weight of 991.17 g/mol. Its IUPAC name is 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene.

Molecular Properties

Compound Name23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene
PubChem CID174131720
Molecular FormulaC70H63BN2OS
Molecular Weight991.17 g/mol
Exact Mass990.48
IUPAC Name23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)B1c3c(cc4c(oc5ccccc54)c3-c3cc4c(cc3N1c1ccc(-c3ccccc3)cc1)sc1cc3c(cc14)C(C)(C)CCC3(C)C)N2c1ccc(C(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C70H63BN2OS/c1-67(2,3)45-27-31-57(49(35-45)44-21-15-12-16-22-44)72-58-32-28-46(68(4,5)6)36-56(58)71-65-60(72)39-52-48-23-17-18-24-61(48)74-66(52)64(65)53-37-50-51-38-54-55(70(9,10)34-33-69(54,7)8)40-62(51)75-63(50)41-59(53)73(71)47-29-25-43(26-30-47)42-19-13-11-14-20-42/h11-32,35-41H,33-34H2,1-10H3
InChIKeyKWWVOFZNPDRDPV-UHFFFAOYSA-N
XLogP18.94
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.17
LogP ≤ 518.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

23-tert-butyl-19-(4-tert-butylphenyl)-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-15,37-dioxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene
CID 174131598
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
15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37,41,41-decamethyl-45-(4-phenylphenyl)-25-oxa-3-thia-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 174131409
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
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
23-(4-tert-butylphenyl)-38-(4-tert-butyl-2-phenylphenyl)-16,16,19,19-tetramethyl-10,29-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.03,11.04,9.012,39.013,22.015,20.025,37.028,36.030,35]nonatriaconta-1(39),2,4,6,8,11,13,15(20),21,25(37),26,28(36),30,32,34-pentadecaene
CID 174128167
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
41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-30,30,33,33,37,37-hexamethyl-6,7-diphenyl-5,21-dioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,8.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2,4(8),6,9,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene
CID 174131462
48-tert-butyl-18,18,21,21-tetramethyl-29-(4-phenylphenyl)-9,34-dioxa-25-thia-29,44-diaza-30-boratetradecacyclo[28.20.2.02,10.03,8.011,52.012,28.014,26.015,24.017,22.031,43.033,41.035,40.044,51.045,50]dopentaconta-1(51),2(10),3,5,7,11(52),12(28),13,15,17(22),23,26,31,33(41),35,37,39,42,45(50),46,48-henicosaene
CID 174132284
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
7-tert-butyl-11-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-41-(4-phenylphenyl)-3,21,37-trioxa-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.026,38.027,36.029,34]dotetraconta-2(10),4(9),5,7,12(42),13,15,17,19,22,24(40),25,27,29(34),35,38-hexadecaene
CID 174131670
17-tert-butyl-21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-25,25,27,27,30,30-hexamethyl-3-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.026,31]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22,24(32),33-dodecaene
CID 174131385

Frequently Asked Questions

What is the IUPAC name of 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene?
The IUPAC name of 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene (CID 174131720) is 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene.
What is the SMILES notation for 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene?
The canonical SMILES for 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene is CC(C)(C)c1ccc2c(c1)B1c3c(cc4c(oc5ccccc54)c3-c3cc4c(cc3N1c1ccc(-c3ccccc3)cc1)sc1cc3c(cc14)C(C)(C)CCC3(C)C)N2c1ccc(C(C)(C)C)cc1-c1ccccc1.
What is the InChIKey of 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene?
The InChIKey is KWWVOFZNPDRDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63BN2OS/c1-67(2,3)45-27-31-57(49(35-45)44-21-15-12-16-22-44)72-58-32-28-46(68(4,5)6)36-56(58)71-65-60(72)39-52-48-23-17-18-24-61(48)74-66(52)64(65)53-37-50-51-38-54-55(70(9,10)34-33-69(54,7)8)40-62(51)75-63(50)41-59(53)73(71)47-29-25-43(26-30-47)42-19-13-11-14-20-42/h11-32,35-41H,33-34H2,1-10H3.
What are the key properties of 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene?
23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene has a molecular weight of 991.17 g/mol, XLogP of 18.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-tert-butyl-27-(4-tert-butyl-2-phenylphenyl)-8,8,11,11-tetramethyl-19-(4-phenylphenyl)-37-oxa-15-thia-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaene is sourced from PubChem (CID 174131720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).