16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene

C53H39BN2O — CID 174128693

About 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene

16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene (PubChem CID 174128693) has the molecular formula C53H39BN2O and a molecular weight of 730.72 g/mol. Its IUPAC name is 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene.

Molecular Properties

• Compound Name: 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene
• PubChem CID: 174128693
• Molecular Formula: C53H39BN2O
• Molecular Weight: 730.72 g/mol
• Exact Mass: 730.32
• IUPAC Name: 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc6c(c5c5ccc(c3c54)-c3cc4ccccc4cc32)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C53H39BN2O/c1-52(2,3)32-18-20-33(21-19-32)56-44-27-31-13-7-6-12-30(31)26-38(44)35-22-23-37-49-43(25-24-41-48(49)36-15-8-10-16-40(36)53(41,4)5)55-45-28-39-34-14-9-11-17-46(34)57-47(39)29-42(45)54(56)50(35)51(37)55/h6-29H,1-5H3
• InChIKey: QXIQHHNFHOGWRP-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.72
LogP ≤ 5	12.68
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 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene?

The IUPAC name of 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene (CID 174128693) is 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene.

What is the SMILES notation for 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene?

The canonical SMILES for 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene is CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc6c(c5c5ccc(c3c54)-c3cc4ccccc4cc32)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene?

The InChIKey is QXIQHHNFHOGWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39BN2O/c1-52(2,3)32-18-20-33(21-19-32)56-44-27-31-13-7-6-12-30(31)26-38(44)35-22-23-37-49-43(25-24-41-48(49)36-15-8-10-16-40(36)53(41,4)5)55-45-28-39-34-14-9-11-17-46(34)57-47(39)29-42(45)54(56)50(35)51(37)55/h6-29H,1-5H3.

What are the key properties of 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene?

16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene has a molecular weight of 730.72 g/mol, XLogP of 12.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-tert-butylphenyl)-39,39-dimethyl-11-oxa-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.05,10.015,45.017,26.019,24.030,44.031,43.032,40.033,38]pentatetraconta-2,4(12),5,7,9,13,17,19,21,23,25,27(45),28,30(44),31(43),32(40),33,35,37,41-icosaene is sourced from PubChem (CID 174128693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).