16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene

C44H28B2N4S — CID 165381480

About 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene

16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene (PubChem CID 165381480) has the molecular formula C44H28B2N4S and a molecular weight of 666.43 g/mol. Its IUPAC name is 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene.

Molecular Properties

• Compound Name: 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
• PubChem CID: 165381480
• Molecular Formula: C44H28B2N4S
• Molecular Weight: 666.43 g/mol
• Exact Mass: 666.22
• IUPAC Name: 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
• SMILES: c1ccc(B2c3ccccc3N(c3cccc4nccnc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2S4)cc1
• InChI: InChI=1S/C44H28B2N4S/c1-3-14-29(15-4-1)45-31-18-7-11-23-36(31)50(37-24-13-21-34-43(37)48-27-26-47-34)38-28-40-42-44(41(38)45)49(30-16-5-2-6-17-30)35-22-10-8-19-32(35)46(42)33-20-9-12-25-39(33)51-40/h1-28H
• InChIKey: VXGIUPHOHOVJLP-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.43
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

The IUPAC name of 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene (CID 165381480) is 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene.

What is the SMILES notation for 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

The canonical SMILES for 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene is c1ccc(B2c3ccccc3N(c3cccc4nccnc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2S4)cc1.

What is the InChIKey of 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

The InChIKey is VXGIUPHOHOVJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28B2N4S/c1-3-14-29(15-4-1)45-31-18-7-11-23-36(31)50(37-24-13-21-34-43(37)48-27-26-47-34)38-28-40-42-44(41(38)45)49(30-16-5-2-6-17-30)35-22-10-8-19-32(35)46(42)33-20-9-12-25-39(33)51-40/h1-28H.

What are the key properties of 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene has a molecular weight of 666.43 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene is sourced from PubChem (CID 165381480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).