25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene

C66H38B2N2O2S2 — CID 164801784

About 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene

25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene (PubChem CID 164801784) has the molecular formula C66H38B2N2O2S2 and a molecular weight of 976.80 g/mol. Its IUPAC name is 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene.

Molecular Properties

• Compound Name: 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
• PubChem CID: 164801784
• Molecular Formula: C66H38B2N2O2S2
• Molecular Weight: 976.80 g/mol
• Exact Mass: 976.26
• IUPAC Name: 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5Sc5c3c2cc2oc3ccccc3c52)B2c3ccccc3Sc3c2c(cc2oc5ccccc5c32)N4c2ccccc2)cc1
• InChI: InChI=1S/C66H38B2N2O2S2/c1-4-19-39(20-5-1)42-27-18-28-43(40-21-6-2-7-22-40)64(42)70-51-36-50-48(35-49(51)68-47-30-13-17-34-59(47)74-66-61-45-26-11-15-32-55(45)72-57(61)38-53(70)63(66)68)67-46-29-12-16-33-58(46)73-65-60-44-25-10-14-31-54(44)71-56(60)37-52(62(65)67)69(50)41-23-8-3-9-24-41/h1-38H
• InChIKey: USPGKYOEOVEXAB-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.80
LogP ≤ 5	14.35
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 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The IUPAC name of 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene (CID 164801784) is 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene.

What is the SMILES notation for 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The canonical SMILES for 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5Sc5c3c2cc2oc3ccccc3c52)B2c3ccccc3Sc3c2c(cc2oc5ccccc5c32)N4c2ccccc2)cc1.

What is the InChIKey of 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The InChIKey is USPGKYOEOVEXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38B2N2O2S2/c1-4-19-39(20-5-1)42-27-18-28-43(40-21-6-2-7-22-40)64(42)70-51-36-50-48(35-49(51)68-47-30-13-17-34-59(47)74-66-61-45-26-11-15-32-55(45)72-57(61)38-53(70)63(66)68)67-46-29-12-16-33-58(46)73-65-60-44-25-10-14-31-54(44)71-56(60)37-52(62(65)67)69(50)41-23-8-3-9-24-41/h1-38H.

What are the key properties of 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene has a molecular weight of 976.80 g/mol, XLogP of 14.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(2,6-diphenylphenyl)-29-phenyl-21,33-dioxa-12,42-dithia-25,29-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30,32(40),34,36,38,41(49),43,45,47-henicosaene is sourced from PubChem (CID 164801784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).