24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene

C72H69B2N5O — CID 161203204

About 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene

24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene (PubChem CID 161203204) has the molecular formula C72H69B2N5O and a molecular weight of 1042.00 g/mol. Its IUPAC name is 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene.

Molecular Properties

• Compound Name: 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene
• PubChem CID: 161203204
• Molecular Formula: C72H69B2N5O
• Molecular Weight: 1042.00 g/mol
• Exact Mass: 1041.57
• IUPAC Name: 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene
• SMILES: c1ccc(N2c3cc4c(cc3B3c5ccc(N6CCCCC6)c6c5N(CCC6)c5cc(C6CCCc7ccccc76)cc2c53)B2c3ccc(N5CCCCC5)c5c3N(CCC5)c3cc(C5CCCc6ccccc65)cc(c32)O4)cc1
• InChI: InChI=1S/C72H69B2N5O/c1-4-22-50(23-5-1)79-63-45-67-60(74-58-31-33-62(76-36-12-3-13-37-76)56-29-17-39-78(72(56)58)65-41-49(43-68(80-67)70(65)74)54-27-15-21-47-19-7-9-25-52(47)54)44-59(63)73-57-30-32-61(75-34-10-2-11-35-75)55-28-16-38-77(71(55)57)64-40-48(42-66(79)69(64)73)53-26-14-20-46-18-6-8-24-51(46)53/h1,4-9,18-19,22-25,30-33,40-45,53-54H,2-3,10-17,20-21,26-29,34-39H2
• InChIKey: OBEYLWWQNCIQFG-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.00
LogP ≤ 5	12.32
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-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene?

The IUPAC name of 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene (CID 161203204) is 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene.

What is the SMILES notation for 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene?

The canonical SMILES for 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene is c1ccc(N2c3cc4c(cc3B3c5ccc(N6CCCCC6)c6c5N(CCC6)c5cc(C6CCCc7ccccc76)cc2c53)B2c3ccc(N5CCCCC5)c5c3N(CCC5)c3cc(C5CCCc6ccccc65)cc(c32)O4)cc1.

What is the InChIKey of 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene?

The InChIKey is OBEYLWWQNCIQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69B2N5O/c1-4-22-50(23-5-1)79-63-45-67-60(74-58-31-33-62(76-36-12-3-13-37-76)56-29-17-39-78(72(56)58)65-41-49(43-68(80-67)70(65)74)54-27-15-21-47-19-7-9-25-52(47)54)44-59(63)73-57-30-32-61(75-34-10-2-11-35-75)55-28-16-38-77(71(55)57)64-40-48(42-66(79)69(64)73)53-26-14-20-46-18-6-8-24-51(46)53/h1,4-9,18-19,22-25,30-33,40-45,53-54H,2-3,10-17,20-21,26-29,34-39H2.

What are the key properties of 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene?

24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene has a molecular weight of 1042.00 g/mol, XLogP of 12.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24-phenyl-9,35-di(piperidin-1-yl)-17,27-bis(1,2,3,4-tetrahydronaphthalen-1-yl)-20-oxa-14,24,30-triaza-1,5-diboraundecacyclo[23.13.1.15,15.16,10.130,34.02,23.04,21.029,39.014,42.019,41.038,40]dotetraconta-2,4(21),6(42),7,9,15(41),16,18,22,25,27,29(39),34,36,38(40)-pentadecaene is sourced from PubChem (CID 161203204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).