18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene

C50H49BN2O — CID 175628060

IUPAC18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene
SMILESCC1(C)CCC(C)(C)c2cc(N3c4cccc5c4B(c4ccccc4N5c4ccccc4)c4oc5ccc(C6C7CC8CC(C7)CC6C8)cc5c43)ccc21
InChIInChI=1S/C50H49BN2O/c1-49(2)21-22-50(3,4)39-29-36(18-19-38(39)49)53-43-16-10-15-42-46(43)51(40-13-8-9-14-41(40)52(42)35-11-6-5-7-12-35)48-47(53)37-28-32(17-20-44(37)54-48)45-33-24-30-23-31(26-33)27-34(45)25-30/h5-20,28-31,33-34,45H,21-27H2,1-4H3
InChIKeyCOHMSDRGYWYYHM-UHFFFAOYSA-N
MW704.77 g/mol
LogP11.40
Rot. Bonds3

About 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene

18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 175628060) has the molecular formula C50H49BN2O and a molecular weight of 704.77 g/mol. Its IUPAC name is 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

Compound Name18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene
PubChem CID175628060
Molecular FormulaC50H49BN2O
Molecular Weight704.77 g/mol
Exact Mass704.39
IUPAC Name18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene
SMILESCC1(C)CCC(C)(C)c2cc(N3c4cccc5c4B(c4ccccc4N5c4ccccc4)c4oc5ccc(C6C7CC8CC(C7)CC6C8)cc5c43)ccc21
InChIInChI=1S/C50H49BN2O/c1-49(2)21-22-50(3,4)39-29-36(18-19-38(39)49)53-43-16-10-15-42-46(43)51(40-13-8-9-14-41(40)52(42)35-11-6-5-7-12-35)48-47(53)37-28-32(17-20-44(37)54-48)45-33-24-30-23-31(26-33)27-34(45)25-30/h5-20,28-31,33-34,45H,21-27H2,1-4H3
InChIKeyCOHMSDRGYWYYHM-UHFFFAOYSA-N
XLogP11.40
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.77
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene 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

14-phenyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16,18,20-decaene
CID 175628055
5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
CID 167372240
15,25-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-18-phenyl-12,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22,36-dioxa-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30,32,34-hexadecaene
CID 165037521
7-tert-butyl-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(2,4,6-trimethylphenyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 167384166
18,24-ditert-butyl-21-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 167372319
25-tert-butyl-21-(4-tert-butyl-2-methylphenyl)-7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 167372830
7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine
CID 167371853
15-(2,6-dimethylphenyl)-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
CID 167372579
12-dibenzofuran-1-yl-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 167371695
15-(1-adamantyl)-5,5,8,8,23,23,26,26-octamethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 167373508
18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 171579238
18-tert-butyl-5,11-dimethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 167371538

Frequently Asked Questions

What is the IUPAC name of 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene?
The IUPAC name of 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene (CID 175628060) is 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene.
What is the SMILES notation for 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene?
The canonical SMILES for 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene is CC1(C)CCC(C)(C)c2cc(N3c4cccc5c4B(c4ccccc4N5c4ccccc4)c4oc5ccc(C6C7CC8CC(C7)CC6C8)cc5c43)ccc21.
What is the InChIKey of 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene?
The InChIKey is COHMSDRGYWYYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49BN2O/c1-49(2)21-22-50(3,4)39-29-36(18-19-38(39)49)53-43-16-10-15-42-46(43)51(40-13-8-9-14-41(40)52(42)35-11-6-5-7-12-35)48-47(53)37-28-32(17-20-44(37)54-48)45-33-24-30-23-31(26-33)27-34(45)25-30/h5-20,28-31,33-34,45H,21-27H2,1-4H3.
What are the key properties of 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene?
18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 704.77 g/mol, XLogP of 11.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-adamantyl)-8-phenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 175628060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).