16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene

C72H53BN2O — CID 168775992

About 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene

16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene (PubChem CID 168775992) has the molecular formula C72H53BN2O and a molecular weight of 973.04 g/mol. Its IUPAC name is 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene.

Molecular Properties

• Compound Name: 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene
• PubChem CID: 168775992
• Molecular Formula: C72H53BN2O
• Molecular Weight: 973.04 g/mol
• Exact Mass: 972.43
• IUPAC Name: 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene
• SMILES: CC(C)(C)c1cc(N2c3cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4cc3B3c4c2cc2c(oc5ccccc52)c4-c2cc4ccccc4c4c5c6ccccc6ccc5n3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C72H53BN2O/c1-71(2,3)46-36-47(72(4,5)6)38-48(37-46)74-60-40-55-54(63(43-22-9-7-10-23-43)52-30-17-18-31-53(52)64(55)44-24-11-8-12-25-44)39-58(60)73-68-61(74)41-56-51-29-19-20-32-62(51)76-70(56)67(68)57-35-45-26-14-16-28-50(45)66-65-49-27-15-13-21-42(49)33-34-59(65)75(73)69(57)66/h7-41H,1-6H3
• InChIKey: TVASHPIXONCDCE-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.04
LogP ≤ 5	18.65
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene?

The IUPAC name of 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene (CID 168775992) is 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene.

What is the SMILES notation for 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene?

The canonical SMILES for 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene is CC(C)(C)c1cc(N2c3cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4cc3B3c4c2cc2c(oc5ccccc52)c4-c2cc4ccccc4c4c5c6ccccc6ccc5n3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene?

The InChIKey is TVASHPIXONCDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H53BN2O/c1-71(2,3)46-36-47(72(4,5)6)38-48(37-46)74-60-40-55-54(63(43-22-9-7-10-23-43)52-30-17-18-31-53(52)64(55)44-24-11-8-12-25-44)39-58(60)73-68-61(74)41-56-51-29-19-20-32-62(51)76-70(56)67(68)57-35-45-26-14-16-28-50(45)66-65-49-27-15-13-21-42(49)33-34-59(65)75(73)69(57)66/h7-41H,1-6H3.

What are the key properties of 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene?

16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene has a molecular weight of 973.04 g/mol, XLogP of 18.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene is sourced from PubChem (CID 168775992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).