42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene

C132H65B6NO6S7Se4 — CID 165047566

About 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene

42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene (PubChem CID 165047566) has the molecular formula C132H65B6NO6S7Se4 and a molecular weight of 2366.15 g/mol. Its IUPAC name is 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene.

Molecular Properties

• Compound Name: 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene
• PubChem CID: 165047566
• Molecular Formula: C132H65B6NO6S7Se4
• Molecular Weight: 2366.15 g/mol
• Exact Mass: 2369.01
• IUPAC Name: 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene
• SMILES: c1ccc(N2c3cc4c(cc3B3c5ccccc5Oc5cc6[se]c7ccccc7c6c2c53)B2c3ccccc3Sc3c2c(cc2[se]c5ccccc5c32)O4)cc1.c1ccc2c(c1)Oc1cc3[se]c4ccccc4c3c3c1B2c1cc2c(cc1O3)Oc1cc3[se]c4ccccc4c3c3c1B2c1ccccc1S3.c1ccc2c(c1)Oc1cc3sc4ccccc4c3c3c1B2c1cc2c(cc1S3)Sc1cc3sc4ccccc4c3c3c1B2c1ccccc1S3
• InChI: InChI=1S/C48H25B2NO2SSe2.C42H20B2O3SSe2.C42H20B2OS5/c1-2-12-26(13-3-1)51-33-23-35-32(50-30-17-7-9-19-38(30)54-48-44-28-15-5-11-21-40(28)56-42(44)25-37(53-35)46(48)50)22-31(33)49-29-16-6-8-18-34(29)52-36-24-41-43(47(51)45(36)49)27-14-4-10-20-39(27)55-41;1-7-15-33-21(9-1)37-35(49-33)19-30-39-41(37)47-29-18-28-25(17-26(29)43(39)23-11-3-5-13-27(23)45-30)44-24-12-4-6-14-32(24)48-42-38-22-10-2-8-16-34(22)50-36(38)20-31(46-28)40(42)44;1-6-14-29-21(9-1)37-34(46-29)18-28-39-41(37)50-33-19-32-25(17-26(33)43(39)23-11-3-5-13-27(23)45-28)44-24-12-4-8-16-31(24)49-42-38-22-10-2-7-15-30(22)47-35(38)20-36(48-32)40(42)44/h1-25H;2*1-20H
• InChIKey: PDMIILCEDCIQDV-UHFFFAOYSA-N
• XLogP: 23.09
• TPSA: 58.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2366.15
LogP ≤ 5	23.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene?

The IUPAC name of 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene (CID 165047566) is 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene.

What is the SMILES notation for 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene?

The canonical SMILES for 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene is c1ccc(N2c3cc4c(cc3B3c5ccccc5Oc5cc6[se]c7ccccc7c6c2c53)B2c3ccccc3Sc3c2c(cc2[se]c5ccccc5c32)O4)cc1.c1ccc2c(c1)Oc1cc3[se]c4ccccc4c3c3c1B2c1cc2c(cc1O3)Oc1cc3[se]c4ccccc4c3c3c1B2c1ccccc1S3.c1ccc2c(c1)Oc1cc3sc4ccccc4c3c3c1B2c1cc2c(cc1S3)Sc1cc3sc4ccccc4c3c3c1B2c1ccccc1S3.

What is the InChIKey of 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene?

The InChIKey is PDMIILCEDCIQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25B2NO2SSe2.C42H20B2O3SSe2.C42H20B2OS5/c1-2-12-26(13-3-1)51-33-23-35-32(50-30-17-7-9-19-38(30)54-48-44-28-15-5-11-21-40(28)56-42(44)25-37(53-35)46(48)50)22-31(33)49-29-16-6-8-18-34(29)52-36-24-41-43(47(51)45(36)49)27-14-4-10-20-39(27)55-41;1-7-15-33-21(9-1)37-35(49-33)19-30-39-41(37)47-29-18-28-25(17-26(29)43(39)23-11-3-5-13-27(23)45-30)44-24-12-4-6-14-32(24)48-42-38-22-10-2-8-16-34(22)50-36(38)20-31(46-28)40(42)44;1-6-14-29-21(9-1)37-34(46-29)18-28-39-41(37)50-33-19-32-25(17-26(33)43(39)23-11-3-5-13-27(23)45-28)44-24-12-4-8-16-31(24)49-42-38-22-10-2-7-15-30(22)47-35(38)20-36(48-32)40(42)44/h1-25H;2*1-20H.

What are the key properties of 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene?

42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene has a molecular weight of 2366.15 g/mol, XLogP of 23.09, 1 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 42-oxa-12,21,25,29,38-pentathia-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;29-phenyl-25,42-dioxa-12-thia-21,38-diselena-29-aza-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene;25,29,42-trioxa-12-thia-21,38-diselena-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(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene is sourced from PubChem (CID 165047566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).