30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene

C56H41BN2O — CID 174129906

About 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene

30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene (PubChem CID 174129906) has the molecular formula C56H41BN2O and a molecular weight of 768.77 g/mol. Its IUPAC name is 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene.

Molecular Properties

• Compound Name: 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene
• PubChem CID: 174129906
• Molecular Formula: C56H41BN2O
• Molecular Weight: 768.77 g/mol
• Exact Mass: 768.33
• IUPAC Name: 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)cc6c7c8oc9ccccc9c8c-3c1c7n(c24)c56
• InChI: InChI=1S/C56H41BN2O/c1-55(2,3)34-21-22-44-37(27-34)40-28-35(56(4,5)6)29-42-46-47-36-19-13-14-20-45(36)60-54(47)48-41-25-32(30-15-9-7-10-16-30)23-38-39-24-33(31-17-11-8-12-18-31)26-43-52(39)58(50(38)41)53(48)49(46)57(43)59(44)51(40)42/h7-29H,1-6H3
• InChIKey: PWTKOQCURZETRO-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 22.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.77
LogP ≤ 5	13.72
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 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene?

The IUPAC name of 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene (CID 174129906) is 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene.

What is the SMILES notation for 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene?

The canonical SMILES for 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2B1c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)cc6c7c8oc9ccccc9c8c-3c1c7n(c24)c56.

What is the InChIKey of 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene?

The InChIKey is PWTKOQCURZETRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2O/c1-55(2,3)34-21-22-44-37(27-34)40-28-35(56(4,5)6)29-42-46-47-36-19-13-14-20-45(36)60-54(47)48-41-25-32(30-15-9-7-10-16-30)23-38-39-24-33(31-17-11-8-12-18-31)26-43-52(39)58(50(38)41)53(48)49(46)57(43)59(44)51(40)42/h7-29H,1-6H3.

What are the key properties of 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene?

30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene has a molecular weight of 768.77 g/mol, XLogP of 13.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30,35-ditert-butyl-9,14-diphenyl-19-oxa-1,5-diaza-2-boradodecacyclo[26.10.1.15,12.02,7.03,27.04,17.06,11.018,26.020,25.032,39.033,38.016,40]tetraconta-3(27),4(17),6(11),7,9,12(40),13,15,18(26),20,22,24,28,30,32(39),33(38),34,36-octadecaene is sourced from PubChem (CID 174129906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).