13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene

C52H51BN2O — CID 171418039

About 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene

13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene (PubChem CID 171418039) has the molecular formula C52H51BN2O and a molecular weight of 730.81 g/mol. Its IUPAC name is 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene.

Molecular Properties

• Compound Name: 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene
• PubChem CID: 171418039
• Molecular Formula: C52H51BN2O
• Molecular Weight: 730.81 g/mol
• Exact Mass: 730.41
• IUPAC Name: 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene
• SMILES: CC(C)(C)c1cc(N2c3cc4c(cc3B3c5c2cc2oc6ccccc6c2c5-c2cccc5c6ccccc6n3c25)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C52H51BN2O/c1-49(2,3)30-24-31(50(4,5)6)26-32(25-30)54-41-28-38-37(51(7,8)22-23-52(38,9)10)27-39(41)53-47-42(54)29-44-45(35-17-12-14-21-43(35)56-44)46(47)36-19-15-18-34-33-16-11-13-20-40(33)55(53)48(34)36/h11-21,24-29H,22-23H2,1-10H3
• InChIKey: WSKYMRYZQLECFK-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.81
LogP ≤ 5	13.06
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 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene?

The IUPAC name of 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene (CID 171418039) is 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene.

What is the SMILES notation for 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene?

The canonical SMILES for 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene is CC(C)(C)c1cc(N2c3cc4c(cc3B3c5c2cc2oc6ccccc6c2c5-c2cccc5c6ccccc6n3c25)C(C)(C)CCC4(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene?

The InChIKey is WSKYMRYZQLECFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51BN2O/c1-49(2,3)30-24-31(50(4,5)6)26-32(25-30)54-41-28-38-37(51(7,8)22-23-52(38,9)10)27-39(41)53-47-42(54)29-44-45(35-17-12-14-21-43(35)56-44)46(47)36-19-15-18-34-33-16-11-13-20-40(33)55(53)48(34)36/h11-21,24-29H,22-23H2,1-10H3.

What are the key properties of 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene?

13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene has a molecular weight of 730.81 g/mol, XLogP of 13.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3,5-ditert-butylphenyl)-17,17,20,20-tetramethyl-9-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.03,8.012,37.014,23.016,21.026,31.036,38]octatriaconta-1(37),2(10),3,5,7,11,14,16(21),22,26,28,30,32(38),33,35-pentadecaene is sourced from PubChem (CID 171418039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).