22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene

C179H119B4N9O2S — CID 165027789

About 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene

22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene (PubChem CID 165027789) has the molecular formula C179H119B4N9O2S and a molecular weight of 2503.30 g/mol. Its IUPAC name is 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene.

Molecular Properties

• Compound Name: 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene
• PubChem CID: 165027789
• Molecular Formula: C179H119B4N9O2S
• Molecular Weight: 2503.30 g/mol
• Exact Mass: 2501.96
• IUPAC Name: 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene
• SMILES: CC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cccc3c1B2c1ccc(-c2ccccc2)cc1N3c1cccc(-c2ccccc2)c1.c1ccc(-c2cc(-c3ccccc3)cc(N3c4cccc5c4B(c4ccc(N(c6ccccc6)c6ccccc6)cc4N5c4ccccc4)c4oc5ccccc5c43)c2)cc1.c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5sc6ccccc6c5N(c5ccccc5)c5cccc3c54)c2)cc1.c1ccc2c(c1)B1c3oc4ccccc4c3-n3c4ccccc4c4cc5c6ccccc6n-2c5c1c43
• InChI: InChI=1S/C56H38BN3O.C47H35BN2.C44H29BN2S.C32H17BN2O/c1-6-19-39(20-7-1)41-35-42(40-21-8-2-9-22-40)37-47(36-41)60-51-31-18-30-50-54(51)57(56-55(60)48-29-16-17-32-53(48)61-56)49-34-33-46(38-52(49)59(50)45-27-14-5-15-28-45)58(43-23-10-3-11-24-43)44-25-12-4-13-26-44;1-47(2)39-25-13-12-24-38(39)45-46(47)48-40-29-28-35(33-18-8-4-9-19-33)31-43(40)49(37-23-14-20-34(30-37)32-16-6-3-7-17-32)41-26-15-27-42(44(41)48)50(45)36-21-10-5-11-22-36;1-4-14-30(15-5-1)32-18-12-21-35(28-32)46-38-23-13-24-39-42(38)45(37-27-26-33(29-40(37)46)31-16-6-2-7-17-31)44-43(36-22-10-11-25-41(36)48-44)47(39)34-19-8-3-9-20-34;1-5-13-24-18(9-1)21-17-22-19-10-2-6-14-25(19)35-30(22)28-29(21)34(24)26-15-7-4-12-23(26)33(28)32-31(35)20-11-3-8-16-27(20)36-32/h1-38H;3-31H,1-2H3;1-29H;1-17H
• InChIKey: MDXTYAJYOCRPCF-UHFFFAOYSA-N
• XLogP: 40.21
• TPSA: 58.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2503.30
LogP ≤ 5	40.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene?

The IUPAC name of 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene (CID 165027789) is 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene.

What is the SMILES notation for 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene?

The canonical SMILES for 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene is CC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cccc3c1B2c1ccc(-c2ccccc2)cc1N3c1cccc(-c2ccccc2)c1.c1ccc(-c2cc(-c3ccccc3)cc(N3c4cccc5c4B(c4ccc(N(c6ccccc6)c6ccccc6)cc4N5c4ccccc4)c4oc5ccccc5c43)c2)cc1.c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5sc6ccccc6c5N(c5ccccc5)c5cccc3c54)c2)cc1.c1ccc2c(c1)B1c3oc4ccccc4c3-n3c4ccccc4c4cc5c6ccccc6n-2c5c1c43.

What is the InChIKey of 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene?

The InChIKey is MDXTYAJYOCRPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38BN3O.C47H35BN2.C44H29BN2S.C32H17BN2O/c1-6-19-39(20-7-1)41-35-42(40-21-8-2-9-22-40)37-47(36-41)60-51-31-18-30-50-54(51)57(56-55(60)48-29-16-17-32-53(48)61-56)49-34-33-46(38-52(49)59(50)45-27-14-5-15-28-45)58(43-23-10-3-11-24-43)44-25-12-4-13-26-44;1-47(2)39-25-13-12-24-38(39)45-46(47)48-40-29-28-35(33-18-8-4-9-19-33)31-43(40)49(37-23-14-20-34(30-37)32-16-6-3-7-17-32)41-26-15-27-42(44(41)48)50(45)36-21-10-5-11-22-36;1-4-14-30(15-5-1)32-18-12-21-35(28-32)46-38-23-13-24-39-42(38)45(37-27-26-33(29-40(37)46)31-16-6-2-7-17-31)44-43(36-22-10-11-25-41(36)48-44)47(39)34-19-8-3-9-20-34;1-5-13-24-18(9-1)21-17-22-19-10-2-6-14-25(19)35-30(22)28-29(21)34(24)26-15-7-4-12-23(26)33(28)32-31(35)20-11-3-8-16-27(20)36-32/h1-38H;3-31H,1-2H3;1-29H;1-17H.

What are the key properties of 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene?

22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene has a molecular weight of 2503.30 g/mol, XLogP of 40.21, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 22,22-dimethyl-5,14-diphenyl-8-(3-phenylphenyl)-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),16,18,20-decaene;5,14-diphenyl-8-(3-phenylphenyl)-22-thia-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),16,18,20-decaene;14-(3,5-diphenylphenyl)-N,N,8-triphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine;16-oxa-8,25-diaza-18-boradecacyclo[30.3.1.02,7.08,35.09,17.010,15.018,34.019,24.025,33.026,31]hexatriaconta-1(35),2,4,6,9(17),10,12,14,19,21,23,26,28,30,32(36),33-hexadecaene is sourced from PubChem (CID 165027789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).