4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene

C57H55BN2O — CID 174127141

About 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene

4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene (PubChem CID 174127141) has the molecular formula C57H55BN2O and a molecular weight of 794.89 g/mol. Its IUPAC name is 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene.

Molecular Properties

• Compound Name: 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene
• PubChem CID: 174127141
• Molecular Formula: C57H55BN2O
• Molecular Weight: 794.89 g/mol
• Exact Mass: 794.44
• IUPAC Name: 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene
• SMILES: Cc1cc2c(cc1N1B3c4c(cc5ccccc5c4-c4c1ccc1oc5ccccc5c41)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc3c41)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C57H55BN2O/c1-32-26-40-41(57(10,11)25-24-56(40,8)9)31-45(32)60-44-22-23-48-49(37-18-14-15-19-47(37)61-48)51(44)50-36-17-13-12-16-33(36)27-46-52(50)58(60)42-30-35(55(5,6)7)29-39-38-28-34(54(2,3)4)20-21-43(38)59(46)53(39)42/h12-23,26-31H,24-25H2,1-11H3
• InChIKey: OJKWIKWHFJWRAZ-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	14.33
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 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene?

The IUPAC name of 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene (CID 174127141) is 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene.

What is the SMILES notation for 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene?

The canonical SMILES for 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene is Cc1cc2c(cc1N1B3c4c(cc5ccccc5c4-c4c1ccc1oc5ccccc5c41)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc3c41)C(C)(C)CCC2(C)C.

What is the InChIKey of 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene?

The InChIKey is OJKWIKWHFJWRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55BN2O/c1-32-26-40-41(57(10,11)25-24-56(40,8)9)31-45(32)60-44-22-23-48-49(37-18-14-15-19-47(37)61-48)51(44)50-36-17-13-12-16-33(36)27-46-52(50)58(60)42-30-35(55(5,6)7)29-39-38-28-34(54(2,3)4)20-21-43(38)59(46)53(39)42/h12-23,26-31H,24-25H2,1-11H3.

What are the key properties of 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene?

4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene has a molecular weight of 794.89 g/mol, XLogP of 14.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-ditert-butyl-36-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.024,32.025,30.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24(32),25,27,29,33-heptadecaene is sourced from PubChem (CID 174127141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).