18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one

C₆₂H₄₇B₂N₃O₃ — CID 156881141

About 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one

18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one (PubChem CID 156881141) has the molecular formula C₆₂H₄₇B₂N₃O₃ and a molecular weight of 903.70 g/mol. Its IUPAC name is 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one.

Molecular Properties

• Compound Name: 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one
• PubChem CID: 156881141
• Molecular Formula: C₆₂H₄₇B₂N₃O₃
• Molecular Weight: 903.70 g/mol
• Exact Mass: 903.38
• IUPAC Name: 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one
• SMILES: Cc1cc(C)c(B2c3cc(-c4c(C)cc(C)cc4C)cc4c3-n3c5c2c2c6c(ccc2n5c(=O)n2c5ccc7oc8ccccc8c7c5c(c32)B4c2c(C)cc(C)cc2C)oc2ccccc26)c(C)c1
• InChI: InChI=1S/C62H47B2N3O3/c1-30-22-33(4)50(34(5)23-30)39-28-42-59-43(29-39)64(56-37(8)26-32(3)27-38(56)9)58-54-45(19-21-49-52(54)41-15-11-13-17-47(41)70-49)66-61(58)67(59)60-57(63(42)55-35(6)24-31(2)25-36(55)7)53-44(65(60)62(66)68)18-20-48-51(53)40-14-10-12-16-46(40)69-48/h10-29H,1-9H3
• InChIKey: AYQBMWKFZVMCEF-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 57.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.70
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one?

The IUPAC name of 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one (CID 156881141) is 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one.

What is the SMILES notation for 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one?

The canonical SMILES for 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one is Cc1cc(C)c(B2c3cc(-c4c(C)cc(C)cc4C)cc4c3-n3c5c2c2c6c(ccc2n5c(=O)n2c5ccc7oc8ccccc8c7c5c(c32)B4c2c(C)cc(C)cc2C)oc2ccccc26)c(C)c1.

What is the InChIKey of 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one?

The InChIKey is AYQBMWKFZVMCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47B2N3O3/c1-30-22-33(4)50(34(5)23-30)39-28-42-59-43(29-39)64(56-37(8)26-32(3)27-38(56)9)58-54-45(19-21-49-52(54)41-15-11-13-17-47(41)70-49)66-61(58)67(59)60-57(63(42)55-35(6)24-31(2)25-36(55)7)53-44(65(60)62(66)68)18-20-48-51(53)40-14-10-12-16-46(40)69-48/h10-29H,1-9H3.

What are the key properties of 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one?

18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one has a molecular weight of 903.70 g/mol, XLogP of 10.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18,21,24-tris(2,4,6-trimethylphenyl)-8,34-dioxa-1,3,39-triaza-18,24-diboradodecacyclo[21.17.1.13,39.02,17.04,16.07,15.09,14.019,41.025,40.026,38.027,35.028,33]dotetraconta-2(17),4(16),5,7(15),9,11,13,19,21,23(41),25(40),26(38),27(35),28,30,32,36-heptadecaen-42-one is sourced from PubChem (CID 156881141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156881141 — identifiers, structure, computed properties (public domain)

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