12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene

C54H30B2N2O2Se2 — CID 164759997

About 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene

12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene (PubChem CID 164759997) has the molecular formula C54H30B2N2O2Se2 and a molecular weight of 918.39 g/mol. Its IUPAC name is 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene.

Molecular Properties

• Compound Name: 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene
• PubChem CID: 164759997
• Molecular Formula: C54H30B2N2O2Se2
• Molecular Weight: 918.39 g/mol
• Exact Mass: 920.08
• IUPAC Name: 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene
• SMILES: c1ccc(N2c3ccccc3B3c4cc5c(cc4[Se]c4c3c2cc2oc3ccccc3c42)[Se]c2cc3oc4ccccc4c3c3c2B5c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C54H30B2N2O2Se2/c1-3-15-31(16-4-1)57-39-23-11-9-21-35(39)55-38-27-37-46(30-47(38)62-54-50-34-20-8-14-26-43(34)59-44(50)28-41(57)51(54)55)61-48-29-45-49(33-19-7-13-25-42(33)60-45)53-52(48)56(37)36-22-10-12-24-40(36)58(53)32-17-5-2-6-18-32/h1-30H
• InChIKey: MAKUKQFMQYQVIM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.39
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene?

The IUPAC name of 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene (CID 164759997) is 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene.

What is the SMILES notation for 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene?

The canonical SMILES for 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene is c1ccc(N2c3ccccc3B3c4cc5c(cc4[Se]c4c3c2cc2oc3ccccc3c42)[Se]c2cc3oc4ccccc4c3c3c2B5c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene?

The InChIKey is MAKUKQFMQYQVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30B2N2O2Se2/c1-3-15-31(16-4-1)57-39-23-11-9-21-35(39)55-38-27-37-46(30-47(38)62-54-50-34-20-8-14-26-43(34)59-44(50)28-41(57)51(54)55)61-48-29-45-49(33-19-7-13-25-42(33)60-45)53-52(48)56(37)36-22-10-12-24-40(36)58(53)32-17-5-2-6-18-32/h1-30H.

What are the key properties of 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene?

12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene has a molecular weight of 918.39 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,42-diphenyl-21,38-dioxa-25,29-diselena-12,42-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30(49),31(39),32,34,36,40,43,45,47-henicosaene is sourced from PubChem (CID 164759997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).