4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene

C56H49BN2O2 — CID 174142310

About 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene

4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene (PubChem CID 174142310) has the molecular formula C56H49BN2O2 and a molecular weight of 792.83 g/mol. Its IUPAC name is 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene
• PubChem CID: 174142310
• Molecular Formula: C56H49BN2O2
• Molecular Weight: 792.83 g/mol
• Exact Mass: 792.39
• IUPAC Name: 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene
• SMILES: CCC1(c2ccc3c(c2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2n3-c2c3c(cc5c2oc2ccccc25)-c2cccc5c2N(B34)c2ccccc2O5)CC2CCC(C2)C1
• InChI: InChI=1S/C56H49BN2O2/c1-2-55(26-31-14-15-32(18-31)27-55)36-16-17-45-40(22-36)42-23-37(56-28-33-19-34(29-56)21-35(20-33)30-56)24-44-51(42)58(45)53-50-41(25-43-38-8-3-5-11-47(38)61-54(43)53)39-9-7-13-49-52(39)59(57(44)50)46-10-4-6-12-48(46)60-49/h3-13,16-17,22-25,31-35H,2,14-15,18-21,26-30H2,1H3
• InChIKey: RXZKUBWNPYBBLR-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 30.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.83
LogP ≤ 5	13.35
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)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene?

The IUPAC name of 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene (CID 174142310) is 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene.

What is the SMILES notation for 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene?

The canonical SMILES for 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene is CCC1(c2ccc3c(c2)c2cc(C45CC6CC(CC(C6)C4)C5)cc4c2n3-c2c3c(cc5c2oc2ccccc25)-c2cccc5c2N(B34)c2ccccc2O5)CC2CCC(C2)C1.

What is the InChIKey of 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene?

The InChIKey is RXZKUBWNPYBBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49BN2O2/c1-2-55(26-31-14-15-32(18-31)27-55)36-16-17-45-40(22-36)42-23-37(56-28-33-19-34(29-56)21-35(20-33)30-56)24-44-51(42)58(45)53-50-41(25-43-38-8-3-5-11-47(38)61-54(43)53)39-9-7-13-49-52(39)59(57(44)50)46-10-4-6-12-48(46)60-49/h3-13,16-17,22-25,31-35H,2,14-15,18-21,26-30H2,1H3.

What are the key properties of 4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene?

4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene has a molecular weight of 792.83 g/mol, XLogP of 13.35, 3 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)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene is sourced from PubChem (CID 174142310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).