4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene

C72H59BN2OS — CID 174142390

About 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene

4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene (PubChem CID 174142390) has the molecular formula C72H59BN2OS and a molecular weight of 1011.16 g/mol. Its IUPAC name is 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene.

Molecular Properties

• Compound Name: 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene
• PubChem CID: 174142390
• Molecular Formula: C72H59BN2OS
• Molecular Weight: 1011.16 g/mol
• Exact Mass: 1010.44
• IUPAC Name: 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene
• SMILES: CCC1(c2ccc3c(c2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2n3-c2c3c(cc5c2sc2ccccc25)-c2c(ccc5oc6cc7ccccc7cc6c25)N(c2ccc(-c5ccccc5)cc2)B34)CC2CCC(C2)C1
• InChI: InChI=1S/C72H59BN2OS/c1-2-71(36-41-16-17-42(26-41)37-71)50-20-23-60-54(32-50)55-33-51(72-38-43-27-44(39-72)29-45(28-43)40-72)34-59-68(55)74(60)69-67-58(35-56-53-14-8-9-15-64(53)77-70(56)69)65-61(75(73(59)67)52-21-18-47(19-22-52)46-10-4-3-5-11-46)24-25-62-66(65)57-30-48-12-6-7-13-49(48)31-63(57)76-62/h3-15,18-25,30-35,41-45H,2,16-17,26-29,36-40H2,1H3
• InChIKey: UMSYZOWDFKUNRL-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.16
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene?

The IUPAC name of 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene (CID 174142390) is 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene.

What is the SMILES notation for 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene?

The canonical SMILES for 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene is CCC1(c2ccc3c(c2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2n3-c2c3c(cc5c2sc2ccccc25)-c2c(ccc5oc6cc7ccccc7cc6c25)N(c2ccc(-c5ccccc5)cc2)B34)CC2CCC(C2)C1.

What is the InChIKey of 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene?

The InChIKey is UMSYZOWDFKUNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H59BN2OS/c1-2-71(36-41-16-17-42(26-41)37-71)50-20-23-60-54(32-50)55-33-51(72-38-43-27-44(39-72)29-45(28-43)40-72)34-59-68(55)74(60)69-67-58(35-56-53-14-8-9-15-64(53)77-70(56)69)65-61(75(73(59)67)52-21-18-47(19-22-52)46-10-4-3-5-11-46)24-25-62-66(65)57-30-48-12-6-7-13-49(48)31-63(57)76-62/h3-15,18-25,30-35,41-45H,2,16-17,26-29,36-40H2,1H3.

What are the key properties of 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene?

4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene has a molecular weight of 1011.16 g/mol, XLogP of 18.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-43-(4-phenylphenyl)-38-oxa-16-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.027,39.028,37.030,35.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14,17,19,21,23,25(44),26(42),27(39),28,30,32,34,36,40-icosaene is sourced from PubChem (CID 174142390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).