6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene

C72H63BN2OS — CID 174131173

IUPAC6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene
SMILESCC(C)(C)c1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3c2oc2c3ccc3ccccc32)n2c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C56CC7CC(CC(C7)C5)C6)cc-4c32)c(-c2ccccc2)c1
InChIInChI=1S/C72H63BN2OS/c1-70(2,3)48-18-21-59(54(29-48)46-11-5-4-6-12-46)74-61-33-57-52-15-9-10-16-62(52)77-68(57)63-58-32-50(72-37-43-26-44(38-72)28-45(27-43)39-72)31-56-55-30-49(71-34-40-23-41(35-71)25-42(24-40)36-71)19-22-60(55)75(66(56)58)73(65(61)63)64-53-20-17-47-13-7-8-14-51(47)67(53)76-69(64)74/h4-22,29-33,40-45H,23-28,34-39H2,1-3H3
InChIKeyOGFULIKBUWTRED-UHFFFAOYSA-N
MW1015.19 g/mol
LogP18.38
Rot. Bonds4

About 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene

6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene (PubChem CID 174131173) has the molecular formula C72H63BN2OS and a molecular weight of 1015.19 g/mol. Its IUPAC name is 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene.

Molecular Properties

Compound Name6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene
PubChem CID174131173
Molecular FormulaC72H63BN2OS
Molecular Weight1015.19 g/mol
Exact Mass1014.48
IUPAC Name6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene
SMILESCC(C)(C)c1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3c2oc2c3ccc3ccccc32)n2c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C56CC7CC(CC(C7)C5)C6)cc-4c32)c(-c2ccccc2)c1
InChIInChI=1S/C72H63BN2OS/c1-70(2,3)48-18-21-59(54(29-48)46-11-5-4-6-12-46)74-61-33-57-52-15-9-10-16-62(52)77-68(57)63-58-32-50(72-37-43-26-44(38-72)28-45(27-43)39-72)31-56-55-30-49(71-34-40-23-41(35-71)25-42(24-40)36-71)19-22-60(55)75(66(56)58)73(65(61)63)64-53-20-17-47-13-7-8-14-51(47)67(53)76-69(64)74/h4-22,29-33,40-45H,23-28,34-39H2,1-3H3
InChIKeyOGFULIKBUWTRED-UHFFFAOYSA-N
XLogP18.38
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.19
LogP ≤ 518.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene with MolForge

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Related Compounds

6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-33-thia-2,23-diaza-1-boradecacyclo[20.14.1.12,9.03,8.014,37.016,21.024,36.026,34.027,32.013,38]octatriaconta-3(8),4,6,9(38),10,12,14,16,18,20,22(37),24,26(34),27,29,31,35-heptadecaene
CID 174133608
6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene
CID 174131048
6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-38-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.027,39.028,37.030,35.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24(40),25,27(39),28,30,32,34,36-nonadecaene
CID 174133616
27,32-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-22-methyl-4-thia-19,36-diaza-1-boradecacyclo[18.16.1.125,29.02,18.03,15.05,14.07,12.024,37.030,35.036,38]octatriaconta-2(18),3(15),5,7,9,11,13,16,20,22,24(37),25,27,29(38),30(35),31,33-heptadecaene
CID 174130778
6,11-bis(1-adamantyl)-23-(4-tert-butyl-2-phenylphenyl)-36-thia-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.015,20.024,40.025,37.026,35.028,33.013,42]dotetraconta-3(8),4,6,9(42),10,12,14(41),15,17,19,21,24(40),25(37),26,28,30,32,34,38-nonadecaene
CID 174133615
6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16,16-dimethyl-40-thia-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.015,23.017,22.027,43.029,41.030,39.032,37.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14,17,19,21,23,25(44),27,29(41),30,32,34,36,38,42-icosaene
CID 174131142
6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine
CID 174131234
6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-23,30-dioxa-2,26-diaza-1-boradodecacyclo[23.18.1.12,9.03,8.014,44.016,24.017,22.027,43.029,41.031,40.033,38.013,45]pentatetraconta-3(8),4,6,9(45),10,12,14(44),15,17,19,21,24,27,29(41),31,33,35,37,39,42-icosaene
CID 174131059
23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene
CID 174142199
6,11-bis(1-adamantyl)-23,28-ditert-butyl-15-methoxy-16-phenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 174133638
6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene
CID 174130952
13-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-3-thia-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.024,29.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22,24,26,28,30,32(38),33,35-heptadecaen-17-amine
CID 174130017

Frequently Asked Questions

What is the IUPAC name of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene?
The IUPAC name of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene (CID 174131173) is 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene.
What is the SMILES notation for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene?
The canonical SMILES for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene is CC(C)(C)c1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3c2oc2c3ccc3ccccc32)n2c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C56CC7CC(CC(C7)C5)C6)cc-4c32)c(-c2ccccc2)c1.
What is the InChIKey of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene?
The InChIKey is OGFULIKBUWTRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H63BN2OS/c1-70(2,3)48-18-21-59(54(29-48)46-11-5-4-6-12-46)74-61-33-57-52-15-9-10-16-62(52)77-68(57)63-58-32-50(72-37-43-26-44(38-72)28-45(27-43)39-72)31-56-55-30-49(71-34-40-23-41(35-71)25-42(24-40)36-71)19-22-60(55)75(66(56)58)73(65(61)63)64-53-20-17-47-13-7-8-14-51(47)67(53)76-69(64)74/h4-22,29-33,40-45H,23-28,34-39H2,1-3H3.
What are the key properties of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene?
6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene has a molecular weight of 1015.19 g/mol, XLogP of 18.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-28-oxa-16-thia-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.015,23.017,22.027,39.029,38.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,17,19,21,23,25(40),27(39),29(38),30,32,34,36-octadecaene is sourced from PubChem (CID 174131173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).