25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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

C60H35B2N3OSe2 — CID 164760124

About 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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 164760124) has the molecular formula C60H35B2N3OSe2 and a molecular weight of 993.50 g/mol. Its IUPAC name is 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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: 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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: 164760124
• Molecular Formula: C60H35B2N3OSe2
• Molecular Weight: 993.50 g/mol
• Exact Mass: 995.13
• IUPAC Name: 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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(cc3B3c5ccccc5Oc5c3c2cc2[se]c3ccccc3c52)B2c3ccccc3N(c3ccccc3)c3cc5[se]c6ccccc6c5c(c32)N4c2ccccc2)cc1
• InChI: InChI=1S/C60H35B2N3OSe2/c1-4-18-36(19-5-1)63-45-28-14-12-26-41(45)61-44-32-43-46(33-47(44)65(38-22-8-3-9-23-38)59-55-39-24-10-16-30-51(39)67-53(55)34-48(63)57(59)61)64(37-20-6-2-7-21-37)49-35-54-56(40-25-11-17-31-52(40)68-54)60-58(49)62(43)42-27-13-15-29-50(42)66-60/h1-35H
• InChIKey: ZHCCOGAVVSSOTC-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.50
LogP ≤ 5	10.90
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 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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 164760124) is 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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(cc3B3c5ccccc5Oc5c3c2cc2[se]c3ccccc3c52)B2c3ccccc3N(c3ccccc3)c3cc5[se]c6ccccc6c5c(c32)N4c2ccccc2)cc1.

What is the InChIKey of 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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 ZHCCOGAVVSSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35B2N3OSe2/c1-4-18-36(19-5-1)63-45-28-14-12-26-41(45)61-44-32-43-46(33-47(44)65(38-22-8-3-9-23-38)59-55-39-24-10-16-30-51(39)67-53(55)34-48(63)57(59)61)64(37-20-6-2-7-21-37)49-35-54-56(40-25-11-17-31-52(40)68-54)60-58(49)62(43)42-27-13-15-29-50(42)66-60/h1-35H.

What are the key properties of 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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 993.50 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-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 164760124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).