27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene

C68H57BN2OSSi — CID 174129616

IUPAC27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene
SMILESCC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1
InChIInChI=1S/C68H57BN2OSSi/c1-66(2,3)43-34-35-53(48(38-43)42-22-11-8-12-23-42)70-55-40-49-46-28-17-19-31-56(46)72-64(49)60-47-29-21-33-59-62(47)71(54-30-18-20-32-58(54)74(59,44-24-13-9-14-25-44)45-26-15-10-16-27-45)69(61(55)60)65-63(70)50-39-51-52(41-57(50)73-65)68(6,7)37-36-67(51,4)5/h8-35,38-41H,36-37H2,1-7H3
InChIKeyGJRKOJKEBXGSLG-UHFFFAOYSA-N
MW989.18 g/mol
LogP14.51
Rot. Bonds4

About 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene

27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene (PubChem CID 174129616) has the molecular formula C68H57BN2OSSi and a molecular weight of 989.18 g/mol. Its IUPAC name is 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene.

Molecular Properties

Compound Name27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene
PubChem CID174129616
Molecular FormulaC68H57BN2OSSi
Molecular Weight989.18 g/mol
Exact Mass988.41
IUPAC Name27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene
SMILESCC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1
InChIInChI=1S/C68H57BN2OSSi/c1-66(2,3)43-34-35-53(48(38-43)42-22-11-8-12-23-42)70-55-40-49-46-28-17-19-31-56(46)72-64(49)60-47-29-21-33-59-62(47)71(54-30-18-20-32-58(54)74(59,44-24-13-9-14-25-44)45-26-15-10-16-27-45)69(61(55)60)65-63(70)50-39-51-52(41-57(50)73-65)68(6,7)37-36-67(51,4)5/h8-35,38-41H,36-37H2,1-7H3
InChIKeyGJRKOJKEBXGSLG-UHFFFAOYSA-N
XLogP14.51
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.18
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene with MolForge

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Related Compounds

13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole]
CID 174129618
27-(4-tert-butyl-2-phenylphenyl)-9,9,32,32,35,35-hexamethyl-17,39-dioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene
CID 174129589
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
13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene
CID 174130541
41-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-21,28-dioxa-3-thia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene
CID 174130577
24-(4-tert-butyl-2-phenylphenyl)-29,29,32,32-tetramethylspiro[36-oxa-2,24-diaza-9-sila-1-boradecacyclo[21.14.1.12,10.03,8.015,38.016,21.025,37.026,35.028,33.014,39]nonatriaconta-3,5,7,10,12,14(39),15(38),16,18,20,22,25(37),26,28(33),34-pentadecaene-9,5'-benzo[b][1]benzosilole]
CID 174126894
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
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
15,41-bis(4-tert-butylphenyl)-7,7,10,10-tetramethyl-25,37-dioxa-3-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.018,26.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16(42),17,19,21,23,26,28(40),29,31,33,35,38-hexadecaene
CID 174131601
41-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-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 174131480
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
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 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene?
The IUPAC name of 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene (CID 174129616) is 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene.
What is the SMILES notation for 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene?
The canonical SMILES for 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene is CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5cc6c(cc5c32)C(C)(C)CCC6(C)C)N2c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1.
What is the InChIKey of 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene?
The InChIKey is GJRKOJKEBXGSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H57BN2OSSi/c1-66(2,3)43-34-35-53(48(38-43)42-22-11-8-12-23-42)70-55-40-49-46-28-17-19-31-56(46)72-64(49)60-47-29-21-33-59-62(47)71(54-30-18-20-32-58(54)74(59,44-24-13-9-14-25-44)45-26-15-10-16-27-45)69(61(55)60)65-63(70)50-39-51-52(41-57(50)73-65)68(6,7)37-36-67(51,4)5/h8-35,38-41H,36-37H2,1-7H3.
What are the key properties of 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene?
27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene has a molecular weight of 989.18 g/mol, XLogP of 14.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 27-(4-tert-butyl-2-phenylphenyl)-32,32,35,35-tetramethyl-9,9-diphenyl-17-oxa-39-thia-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29,31(36),37-hexadecaene is sourced from PubChem (CID 174129616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).