15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene

C46H46BNO — CID 163999129

IUPAC15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene
SMILESc1ccc2c(c1)Oc1cc(C34CC5CC(CC(C5)C3)C4)cc3c1B2c1cc2c(cc1N3c1ccc3c(c1)C1CCC3CC1)C1CCC2CC1
InChIInChI=1S/C46H46BNO/c1-2-4-43-39(3-1)47-40-21-37-31-9-11-32(12-10-31)38(37)22-41(40)48(34-13-14-35-29-5-7-30(8-6-29)36(35)20-34)42-18-33(19-44(49-43)45(42)47)46-23-26-15-27(24-46)17-28(16-26)25-46/h1-4,13-14,18-22,26-32H,5-12,15-17,23-25H2
InChIKeyUHJSZUDKLNEGGV-UHFFFAOYSA-N
MW639.69 g/mol
LogP10.07
Rot. Bonds2

About 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene

15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene (PubChem CID 163999129) has the molecular formula C46H46BNO and a molecular weight of 639.69 g/mol. Its IUPAC name is 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene.

Molecular Properties

Compound Name15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene
PubChem CID163999129
Molecular FormulaC46H46BNO
Molecular Weight639.69 g/mol
Exact Mass639.37
IUPAC Name15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene
SMILESc1ccc2c(c1)Oc1cc(C34CC5CC(CC(C5)C3)C4)cc3c1B2c1cc2c(cc1N3c1ccc3c(c1)C1CCC3CC1)C1CCC2CC1
InChIInChI=1S/C46H46BNO/c1-2-4-43-39(3-1)47-40-21-37-31-9-11-32(12-10-31)38(37)22-41(40)48(34-13-14-35-29-5-7-30(8-6-29)36(35)20-34)42-18-33(19-44(49-43)45(42)47)46-23-26-15-27(24-46)17-28(16-26)25-46/h1-4,13-14,18-22,26-32H,5-12,15-17,23-25H2
InChIKeyUHJSZUDKLNEGGV-UHFFFAOYSA-N
XLogP10.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene with MolForge

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Related Compounds

22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene
CID 169037952
11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 153315681
11-(1-adamantyl)-8-(3-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-(2-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 157309898
18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
CID 162714130
11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153497395
4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)phenyl]-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 156625055
27-phenyl-10,14-dioxa-27,34-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22(36),23,25,28,30,32-pentadecaene
CID 168813584
15-N,15-N,25-N,25-N,35-N,35-N-hexakis(2,3,4,5,6-pentadeuteriophenyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine;15,25,35-tri(carbazol-9-yl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene;tris(1,3,5-trimethylbenzene);15,25,35-tris(1-adamantyl)-18-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 163852231
11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170546421
11-(1-adamantyl)-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-(1-adamantyl)-8-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;11-cyclohexyl-8-(3-isocyanophenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-phenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 159303248
24-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 147749669
15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-aza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 162713563

Frequently Asked Questions

What is the IUPAC name of 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene?
The IUPAC name of 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene (CID 163999129) is 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene.
What is the SMILES notation for 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene?
The canonical SMILES for 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene is c1ccc2c(c1)Oc1cc(C34CC5CC(CC(C5)C3)C4)cc3c1B2c1cc2c(cc1N3c1ccc3c(c1)C1CCC3CC1)C1CCC2CC1.
What is the InChIKey of 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene?
The InChIKey is UHJSZUDKLNEGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46BNO/c1-2-4-43-39(3-1)47-40-21-37-31-9-11-32(12-10-31)38(37)22-41(40)48(34-13-14-35-29-5-7-30(8-6-29)36(35)20-34)42-18-33(19-44(49-43)45(42)47)46-23-26-15-27(24-46)17-28(16-26)25-46/h1-4,13-14,18-22,26-32H,5-12,15-17,23-25H2.
What are the key properties of 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene?
15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene has a molecular weight of 639.69 g/mol, XLogP of 10.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(1-adamantyl)-18-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-12-oxa-18-aza-5-boraheptacyclo[20.2.2.15,13.02,21.04,19.06,11.017,27]heptacosa-2(21),3,6,8,10,13,15,17(27),19-nonaene is sourced from PubChem (CID 163999129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).