25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene

C54H41BN4O2S — CID 170666783

About 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene

25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene (PubChem CID 170666783) has the molecular formula C54H41BN4O2S and a molecular weight of 820.83 g/mol. Its IUPAC name is 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene.

Molecular Properties

• Compound Name: 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene
• PubChem CID: 170666783
• Molecular Formula: C54H41BN4O2S
• Molecular Weight: 820.83 g/mol
• Exact Mass: 820.30
• IUPAC Name: 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene
• SMILES: CC12CCCCC1(C)N1c3c(sc4c3Oc3ccccc3N4c3ccccc3)B3c4ccc5cc4N(c4ccccc4Oc4ccccc4N5c4ccccc4)c4ccc2c1c43
• InChI: InChI=1S/C54H41BN4O2S/c1-53-31-15-16-32-54(53,2)59-48-37(53)28-30-42-47(48)55(51-49(59)50-52(62-51)57(35-19-7-4-8-20-35)40-22-10-14-26-46(40)61-50)38-29-27-36-33-43(38)58(42)41-23-11-13-25-45(41)60-44-24-12-9-21-39(44)56(36)34-17-5-3-6-18-34/h3-14,17-30,33H,15-16,31-32H2,1-2H3
• InChIKey: WTBQYRFIPSGOJC-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 31.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.83
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene?

The IUPAC name of 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene (CID 170666783) is 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene.

What is the SMILES notation for 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene?

The canonical SMILES for 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene is CC12CCCCC1(C)N1c3c(sc4c3Oc3ccccc3N4c3ccccc3)B3c4ccc5cc4N(c4ccccc4Oc4ccccc4N5c4ccccc4)c4ccc2c1c43.

What is the InChIKey of 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene?

The InChIKey is WTBQYRFIPSGOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41BN4O2S/c1-53-31-15-16-32-54(53,2)59-48-37(53)28-30-42-47(48)55(51-49(59)50-52(62-51)57(35-19-7-4-8-20-35)40-22-10-14-26-46(40)61-50)38-29-27-36-33-43(38)58(42)41-23-11-13-25-45(41)60-44-24-12-9-21-39(44)56(36)34-17-5-3-6-18-34/h3-14,17-30,33H,15-16,31-32H2,1-2H3.

What are the key properties of 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene?

25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene has a molecular weight of 820.83 g/mol, XLogP of 13.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 25,30-dimethyl-6,41-diphenyl-13,34-dioxa-43-thia-6,20,31,41-tetraza-1-boradodecacyclo[22.20.2.22,5.03,20.07,12.014,19.021,45.025,30.031,46.032,44.033,42.035,40]octatetraconta-2,4,7,9,11,14,16,18,21(45),22,24(46),32(44),33(42),35,37,39,47-heptadecaene is sourced from PubChem (CID 170666783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).