2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene

C57H38B2N4 — CID 165381756

About 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene

2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene (PubChem CID 165381756) has the molecular formula C57H38B2N4 and a molecular weight of 800.58 g/mol. Its IUPAC name is 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
• PubChem CID: 165381756
• Molecular Formula: C57H38B2N4
• Molecular Weight: 800.58 g/mol
• Exact Mass: 800.33
• IUPAC Name: 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
• SMILES: c1ccc(B2c3ccccc3N(c3cccc4nccnc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C57H38B2N4/c1-5-20-39(21-6-1)57(40-22-7-2-8-23-40)43-28-13-14-29-45(43)59-47-31-16-17-33-49(47)62(42-26-11-4-12-27-42)56-53(59)44(57)38-52-54(56)58(41-24-9-3-10-25-41)46-30-15-18-34-50(46)63(52)51-35-19-32-48-55(51)61-37-36-60-48/h1-38H
• InChIKey: COSPGSJBMSRUAE-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.58
LogP ≤ 5	8.92
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 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The IUPAC name of 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene (CID 165381756) is 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene.

What is the SMILES notation for 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The canonical SMILES for 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene is c1ccc(B2c3ccccc3N(c3cccc4nccnc34)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

The InChIKey is COSPGSJBMSRUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38B2N4/c1-5-20-39(21-6-1)57(40-22-7-2-8-23-40)43-28-13-14-29-45(43)59-47-31-16-17-33-49(47)62(42-26-11-4-12-27-42)56-53(59)44(57)38-52-54(56)58(41-24-9-3-10-25-41)46-30-15-18-34-50(46)63(52)51-35-19-32-48-55(51)61-37-36-60-48/h1-38H.

What are the key properties of 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene?

2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene has a molecular weight of 800.58 g/mol, XLogP of 8.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,16,19-tetraphenyl-26-quinoxalin-5-yl-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene is sourced from PubChem (CID 165381756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).