13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene

C70H51BN2O2 — CID 168776167

About 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene

13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene (PubChem CID 168776167) has the molecular formula C70H51BN2O2 and a molecular weight of 963.00 g/mol. Its IUPAC name is 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene.

Molecular Properties

• Compound Name: 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene
• PubChem CID: 168776167
• Molecular Formula: C70H51BN2O2
• Molecular Weight: 963.00 g/mol
• Exact Mass: 962.40
• IUPAC Name: 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene
• SMILES: CC(C)(C)c1cc(N2c3cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4cc3B3c4c2cc2oc5ccccc5c2c4-c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H51BN2O2/c1-69(2,3)42-33-43(70(4,5)6)35-44(34-42)72-56-38-51-50(61(40-21-9-7-10-22-40)46-26-13-14-27-47(46)62(51)41-23-11-8-12-24-41)37-54(56)71-66-57(72)39-60-63(49-29-17-20-32-59(49)74-60)64(66)53-36-52-45-25-16-19-31-58(45)75-68(52)65-48-28-15-18-30-55(48)73(71)67(53)65/h7-39H,1-6H3
• InChIKey: IBJAPMPAZNRSOJ-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.00
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene?

The IUPAC name of 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene (CID 168776167) is 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene.

What is the SMILES notation for 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene?

The canonical SMILES for 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene is CC(C)(C)c1cc(N2c3cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4cc3B3c4c2cc2oc5ccccc5c2c4-c2cc4c5ccccc5oc4c4c5ccccc5n3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene?

The InChIKey is IBJAPMPAZNRSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H51BN2O2/c1-69(2,3)42-33-43(70(4,5)6)35-44(34-42)72-56-38-51-50(61(40-21-9-7-10-22-40)46-26-13-14-27-47(46)62(51)41-23-11-8-12-24-41)37-54(56)71-66-57(72)39-60-63(49-29-17-20-32-59(49)74-60)64(66)53-36-52-45-25-16-19-31-58(45)75-68(52)65-48-28-15-18-30-55(48)73(71)67(53)65/h7-39H,1-6H3.

What are the key properties of 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene?

13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene has a molecular weight of 963.00 g/mol, XLogP of 18.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3,5-ditert-butylphenyl)-17,24-diphenyl-9,38-dioxa-13,29-diaza-28-boratridecacyclo[26.19.1.129,36.02,10.03,8.012,48.014,27.016,25.018,23.030,35.037,45.039,44.047,49]nonatetraconta-1(48),2(10),3,5,7,11,14,16,18,20,22,24,26,30,32,34,36,39,41,43,45,47(49)-docosaene is sourced from PubChem (CID 168776167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).