24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one

C75H67B2N3O3 — CID 174070373

About 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one

24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one (PubChem CID 174070373) has the molecular formula C75H67B2N3O3 and a molecular weight of 1080.00 g/mol. Its IUPAC name is 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one.

Molecular Properties

• Compound Name: 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one
• PubChem CID: 174070373
• Molecular Formula: C75H67B2N3O3
• Molecular Weight: 1080.00 g/mol
• Exact Mass: 1079.54
• IUPAC Name: 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one
• SMILES: Cc1cccc(C)c1B1c2cc(C3(C)CCCCC3)cc3c2-n2c4c1c1c5c(c6c7ccccc7oc6c1n4c(=O)n1c4c(c6c(c7oc8ccccc8c74)C4CC7CC(C4)CC6C7)c(c21)B3c1c(C)cccc1C)C1CC(=C5)CC(C)C1
• InChI: InChI=1S/C75H67B2N3O3/c1-37-26-42-29-45(27-37)56-51(34-42)60-65-72-78-67-52(76(65)63-38(2)16-14-17-39(63)3)35-48(75(6)24-12-7-13-25-75)36-53(67)77(64-40(4)18-15-19-41(64)5)66-62-57-46-30-43-28-44(31-46)33-47(32-43)58(57)70-61(50-21-9-11-23-55(50)82-70)68(62)79(73(66)78)74(81)80(72)69(60)71-59(56)49-20-8-10-22-54(49)83-71/h8-11,14-23,34-37,43-47H,7,12-13,24-33H2,1-6H3
• InChIKey: AFEGQOLMCNYCIL-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 57.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.00
LogP ≤ 5	14.25
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 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one?

The IUPAC name of 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one (CID 174070373) is 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one.

What is the SMILES notation for 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one?

The canonical SMILES for 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one is Cc1cccc(C)c1B1c2cc(C3(C)CCCCC3)cc3c2-n2c4c1c1c5c(c6c7ccccc7oc6c1n4c(=O)n1c4c(c6c(c7oc8ccccc8c74)C4CC7CC(C4)CC6C7)c(c21)B3c1c(C)cccc1C)C1CC(=C5)CC(C)C1.

What is the InChIKey of 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one?

The InChIKey is AFEGQOLMCNYCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H67B2N3O3/c1-37-26-42-29-45(27-37)56-51(34-42)60-65-72-78-67-52(76(65)63-38(2)16-14-17-39(63)3)35-48(75(6)24-12-7-13-25-75)36-53(67)77(64-40(4)18-15-19-41(64)5)66-62-57-46-30-43-28-44(31-46)33-47(32-43)58(57)70-61(50-21-9-11-23-55(50)82-70)68(62)79(73(66)78)74(81)80(72)69(60)71-59(56)49-20-8-10-22-54(49)83-71/h8-11,14-23,34-37,43-47H,7,12-13,24-33H2,1-6H3.

What are the key properties of 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one?

24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one has a molecular weight of 1080.00 g/mol, XLogP of 14.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24,30-bis(2,6-dimethylphenyl)-17-methyl-27-(1-methylcyclohexyl)-6,43-dioxa-1,3,52-triaza-24,30-diboraheptadecacyclo[27.24.1.13,52.115,19.134,38.136,40.02,23.04,22.05,13.07,12.014,21.025,54.031,53.032,51.033,41.042,50.044,49]octapentaconta-2(23),4,7,9,11,13,19,21,25,27,29(54),31(53),32,41,44,46,48,50-octadecaen-55-one is sourced from PubChem (CID 174070373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).