24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene

C56H32B2N4 — CID 166006981

About 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene

24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene (PubChem CID 166006981) has the molecular formula C56H32B2N4 and a molecular weight of 782.52 g/mol. Its IUPAC name is 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene.

Molecular Properties

• Compound Name: 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene
• PubChem CID: 166006981
• Molecular Formula: C56H32B2N4
• Molecular Weight: 782.52 g/mol
• Exact Mass: 782.28
• IUPAC Name: 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene
• SMILES: c1ccc(N2c3cc4c(cc3B3c5ccccc5-c5nc6ccccc6c6ccc2c3c56)B2c3ccccc3-c3nc5ccccc5c5ccc(c2c35)N4c2ccccc2)cc1
• InChI: InChI=1S/C56H32B2N4/c1-3-15-33(16-4-1)61-47-29-27-37-35-19-9-13-25-45(35)59-55-39-21-7-11-23-41(39)57(53(47)51(37)55)43-31-44-50(32-49(43)61)62(34-17-5-2-6-18-34)48-30-28-38-36-20-10-14-26-46(36)60-56-40-22-8-12-24-42(40)58(44)54(48)52(38)56/h1-32H
• InChIKey: MIDCGXDFEJFBRC-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.52
LogP ≤ 5	9.65
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene?

The IUPAC name of 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene (CID 166006981) is 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene.

What is the SMILES notation for 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene?

The canonical SMILES for 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene is c1ccc(N2c3cc4c(cc3B3c5ccccc5-c5nc6ccccc6c6ccc2c3c56)B2c3ccccc3-c3nc5ccccc5c5ccc(c2c35)N4c2ccccc2)cc1.

What is the InChIKey of 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene?

The InChIKey is MIDCGXDFEJFBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32B2N4/c1-3-15-33(16-4-1)61-47-29-27-37-35-19-9-13-25-45(35)59-55-39-21-7-11-23-41(39)57(53(47)51(37)55)43-31-44-50(32-49(43)61)62(34-17-5-2-6-18-34)48-30-28-38-36-20-10-14-26-46(36)60-56-40-22-8-12-24-42(40)58(44)54(48)52(38)56/h1-32H.

What are the key properties of 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene?

24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene has a molecular weight of 782.52 g/mol, XLogP of 9.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24,28-diphenyl-13,24,28,39-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.014,19.029,47.033,38.040,48.041,46]pentaconta-2(27),3,6,8,10,12,14,16,18,20,22,25,29(47),30,32(48),33,35,37,39,41,43,45,49-tricosaene is sourced from PubChem (CID 166006981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).