48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene

C72H41BN2O — CID 176875854

About 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene

48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene (PubChem CID 176875854) has the molecular formula C72H41BN2O and a molecular weight of 960.95 g/mol. Its IUPAC name is 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene.

Molecular Properties

• Compound Name: 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene
• PubChem CID: 176875854
• Molecular Formula: C72H41BN2O
• Molecular Weight: 960.95 g/mol
• Exact Mass: 960.33
• IUPAC Name: 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)c(-c3cc4c5c(c3)-n3c6ccccc6c6c7c8ccccc8c8ccccc8c7cc(c63)B5c3cccc5c6cc7oc8ccccc8c7cc6n-4c35)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C72H41BN2O/c1-4-19-42(20-5-1)45-35-54(43-21-6-2-7-22-43)67(55(36-45)44-23-8-3-9-24-44)46-37-63-70-64(38-46)75-62-40-57-50-28-15-17-34-65(50)76-66(57)41-56(62)52-31-18-32-59(71(52)75)73(70)60-39-58-49-27-11-10-25-47(49)48-26-12-13-29-51(48)68(58)69-53-30-14-16-33-61(53)74(63)72(60)69/h1-41H
• InChIKey: OHBYUHZIYKMIFP-UHFFFAOYSA-N
• XLogP: 17.05
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.95
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene?

The IUPAC name of 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene (CID 176875854) is 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene.

What is the SMILES notation for 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene?

The canonical SMILES for 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene is c1ccc(-c2cc(-c3ccccc3)c(-c3cc4c5c(c3)-n3c6ccccc6c6c7c8ccccc8c8ccccc8c7cc(c63)B5c3cccc5c6cc7oc8ccccc8c7cc6n-4c35)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene?

The InChIKey is OHBYUHZIYKMIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H41BN2O/c1-4-19-42(20-5-1)45-35-54(43-21-6-2-7-22-43)67(55(36-45)44-23-8-3-9-24-44)46-37-63-70-64(38-46)75-62-40-57-50-28-15-17-34-65(50)76-66(57)41-56(62)52-31-18-32-59(71(52)75)73(70)60-39-58-49-27-11-10-25-47(49)48-26-12-13-29-51(48)68(58)69-53-30-14-16-33-61(53)74(63)72(60)69/h1-41H.

What are the key properties of 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene?

48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene has a molecular weight of 960.95 g/mol, XLogP of 17.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene is sourced from PubChem (CID 176875854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).