19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene

C60H36B2N4O2 — CID 160544759

About 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene

19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene (PubChem CID 160544759) has the molecular formula C60H36B2N4O2 and a molecular weight of 866.60 g/mol. Its IUPAC name is 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene.

Molecular Properties

• Compound Name: 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene
• PubChem CID: 160544759
• Molecular Formula: C60H36B2N4O2
• Molecular Weight: 866.60 g/mol
• Exact Mass: 866.30
• IUPAC Name: 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene
• SMILES: c1ccc(-c2c3c(cc4c2Oc2ccc5c6c2B4c2ccccc2N6c2ccccc2N5c2ccccc2)B2c4ccccc4N4c5ccccc5N(c5ccccc5)c5ccc(c2c54)O3)cc1
• InChI: InChI=1S/C60H36B2N4O2/c1-4-18-37(19-5-1)54-59-42(61-40-24-10-12-26-44(40)65-48-30-16-14-28-46(48)63(38-20-6-2-7-21-38)50-32-34-52(67-59)55(61)57(50)65)36-43-60(54)68-53-35-33-51-58-56(53)62(43)41-25-11-13-27-45(41)66(58)49-31-17-15-29-47(49)64(51)39-22-8-3-9-23-39/h1-36H
• InChIKey: SJWKLNQZJVWYCJ-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.60
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene?

The IUPAC name of 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene (CID 160544759) is 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene.

What is the SMILES notation for 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene?

The canonical SMILES for 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene is c1ccc(-c2c3c(cc4c2Oc2ccc5c6c2B4c2ccccc2N6c2ccccc2N5c2ccccc2)B2c4ccccc4N4c5ccccc5N(c5ccccc5)c5ccc(c2c54)O3)cc1.

What is the InChIKey of 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene?

The InChIKey is SJWKLNQZJVWYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36B2N4O2/c1-4-18-37(19-5-1)54-59-42(61-40-24-10-12-26-44(40)65-48-30-16-14-28-46(48)63(38-20-6-2-7-21-38)50-32-34-52(67-59)55(61)57(50)65)36-43-60(54)68-53-35-33-51-58-56(53)62(43)41-25-11-13-27-45(41)66(58)49-31-17-15-29-47(49)64(51)39-22-8-3-9-23-39/h1-36H.

What are the key properties of 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene?

19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene has a molecular weight of 866.60 g/mol, XLogP of 11.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19,26,33-triphenyl-24,28-dioxa-12,19,33,40-tetraza-1,5-diboratridecacyclo[30.14.2.220,23.02,27.04,25.05,22.06,11.012,21.013,18.029,47.034,39.040,48.041,46]pentaconta-2(27),3,6,8,10,13,15,17,20,22,25,29(47),30,32(48),34,36,38,41,43,45,49-henicosaene is sourced from PubChem (CID 160544759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).