34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene

C69H69BN2O — CID 174142303

IUPAC34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene
SMILESCCC1(c2ccc3c(c2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2n3B2c3cc5ccccc5cc3N(c3cc5c(cc3C)C(C)(C)CCC5(C)C)c3cc5c(oc6ccccc65)c-4c32)CC2CCC(C2)C1
InChIInChI=1S/C69H69BN2O/c1-7-68(34-40-16-17-41(23-40)35-68)47-18-19-57-50(29-47)51-30-48(69-36-42-24-43(37-69)26-44(25-42)38-69)31-53-62-63-60(32-52-49-14-10-11-15-61(49)73-65(52)62)71(58-33-55-54(22-39(58)2)66(3,4)20-21-67(55,5)6)59-28-46-13-9-8-12-45(46)27-56(59)70(63)72(57)64(51)53/h8-15,18-19,22,27-33,40-44H,7,16-17,20-21,23-26,34-38H2,1-6H3
InChIKeyMBEYUQRTXJPBEH-UHFFFAOYSA-N
MW953.14 g/mol
LogP17.25
Rot. Bonds4

About 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene

34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene (PubChem CID 174142303) has the molecular formula C69H69BN2O and a molecular weight of 953.14 g/mol. Its IUPAC name is 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene.

Molecular Properties

Compound Name34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene
PubChem CID174142303
Molecular FormulaC69H69BN2O
Molecular Weight953.14 g/mol
Exact Mass952.55
IUPAC Name34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene
SMILESCCC1(c2ccc3c(c2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2n3B2c3cc5ccccc5cc3N(c3cc5c(cc3C)C(C)(C)CCC5(C)C)c3cc5c(oc6ccccc65)c-4c32)CC2CCC(C2)C1
InChIInChI=1S/C69H69BN2O/c1-7-68(34-40-16-17-41(23-40)35-68)47-18-19-57-50(29-47)51-30-48(69-36-42-24-43(37-69)26-44(25-42)38-69)31-53-62-63-60(32-52-49-14-10-11-15-61(49)73-65(52)62)71(58-33-55-54(22-39(58)2)66(3,4)20-21-67(55,5)6)59-28-46-13-9-8-12-45(46)27-56(59)70(63)72(57)64(51)53/h8-15,18-19,22,27-33,40-44H,7,16-17,20-21,23-26,34-38H2,1-6H3
InChIKeyMBEYUQRTXJPBEH-UHFFFAOYSA-N
XLogP17.25
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.14
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene with MolForge

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Related Compounds

29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene
CID 174142298
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
20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene
CID 174142102
13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene
CID 168775861
4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene
CID 174142310
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
27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-17,31,38-trioxa-9λ4-thia-2,27-diaza-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene
CID 174140824
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
27-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)spiro[17,31,38-trioxa-2,27-diaza-9-sila-1-boraundecacyclo[24.15.1.12,10.03,8.015,42.016,24.018,23.028,41.030,39.032,37.014,43]tritetraconta-3,5,7,10,12,14(43),15,18,20,22,24,26(42),28,30(39),32,34,36,40-octadecaene-9,5'-benzo[b][1]benzosilole]
CID 174129339
5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene
CID 174125467
17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene
CID 174131096
23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene
CID 174141310

Frequently Asked Questions

What is the IUPAC name of 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene?
The IUPAC name of 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene (CID 174142303) is 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene.
What is the SMILES notation for 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene?
The canonical SMILES for 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene is CCC1(c2ccc3c(c2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2n3B2c3cc5ccccc5cc3N(c3cc5c(cc3C)C(C)(C)CCC5(C)C)c3cc5c(oc6ccccc65)c-4c32)CC2CCC(C2)C1.
What is the InChIKey of 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene?
The InChIKey is MBEYUQRTXJPBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H69BN2O/c1-7-68(34-40-16-17-41(23-40)35-68)47-18-19-57-50(29-47)51-30-48(69-36-42-24-43(37-69)26-44(25-42)38-69)31-53-62-63-60(32-52-49-14-10-11-15-61(49)73-65(52)62)71(58-33-55-54(22-39(58)2)66(3,4)20-21-67(55,5)6)59-28-46-13-9-8-12-45(46)27-56(59)70(63)72(57)64(51)53/h8-15,18-19,22,27-33,40-44H,7,16-17,20-21,23-26,34-38H2,1-6H3.
What are the key properties of 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene?
34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene has a molecular weight of 953.14 g/mol, XLogP of 17.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 34-(1-adamantyl)-29-(3-ethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26(31),27,29,32(38),33,35-heptadecaene is sourced from PubChem (CID 174142303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).