6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene

C72H65BN2O — CID 174130952

About 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene

6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene (PubChem CID 174130952) has the molecular formula C72H65BN2O and a molecular weight of 985.14 g/mol. Its IUPAC name is 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene.

Molecular Properties

• Compound Name: 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene
• PubChem CID: 174130952
• Molecular Formula: C72H65BN2O
• Molecular Weight: 985.14 g/mol
• Exact Mass: 984.52
• IUPAC Name: 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6ccccc6c52)-c2cc(C56CCCC(CCC5)C6)cc5c6cc(C78CCCC(CCC7)C8)ccc6n3c25)oc2cc3ccccc3cc24)c(-c2ccccc2)c1
• InChI: InChI=1S/C72H65BN2O/c1-70(2,3)50-25-27-62(54(36-50)46-19-5-4-6-20-46)74-64-40-57-56-33-47-21-7-8-22-48(47)35-65(56)76-66(57)41-61(64)73-67-58(34-49-23-9-10-24-53(49)69(67)74)60-39-52(72-31-13-17-45(43-72)18-14-32-72)38-59-55-37-51(26-28-63(55)75(73)68(59)60)71-29-11-15-44(42-71)16-12-30-71/h4-10,19-28,33-41,44-45H,11-18,29-32,42-43H2,1-3H3
• InChIKey: YXSJOKNHQIDGSN-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.14
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene?

The IUPAC name of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene (CID 174130952) is 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene.

What is the SMILES notation for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene?

The canonical SMILES for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6ccccc6c52)-c2cc(C56CCCC(CCC5)C6)cc5c6cc(C78CCCC(CCC7)C8)ccc6n3c25)oc2cc3ccccc3cc24)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene?

The InChIKey is YXSJOKNHQIDGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H65BN2O/c1-70(2,3)50-25-27-62(54(36-50)46-19-5-4-6-20-46)74-64-40-57-56-33-47-21-7-8-22-48(47)35-65(56)76-66(57)41-61(64)73-67-58(34-49-23-9-10-24-53(49)69(67)74)60-39-52(72-31-13-17-45(43-72)18-14-32-72)38-59-55-37-51(26-28-63(55)75(73)68(59)60)71-29-11-15-44(42-71)16-12-30-71/h4-10,19-28,33-41,44-45H,11-18,29-32,42-43H2,1-3H3.

What are the key properties of 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene?

6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene has a molecular weight of 985.14 g/mol, XLogP of 18.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(1-bicyclo[3.3.1]nonanyl)-23-(4-tert-butyl-2-phenylphenyl)-37-oxa-2,23-diaza-1-boraundecacyclo[20.18.1.12,9.03,8.014,41.016,21.024,40.026,38.027,36.029,34.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,16,18,20,22(41),24,26(38),27,29,31,33,35,39-nonadecaene is sourced from PubChem (CID 174130952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).