20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene

C44H26BN3O — CID 167378192

About 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene

20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene (PubChem CID 167378192) has the molecular formula C44H26BN3O and a molecular weight of 623.52 g/mol. Its IUPAC name is 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene.

Molecular Properties

• Compound Name: 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene
• PubChem CID: 167378192
• Molecular Formula: C44H26BN3O
• Molecular Weight: 623.52 g/mol
• Exact Mass: 623.22
• IUPAC Name: 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene
• SMILES: c1ccc(N2c3cc4c(cc3B3c5c2cccc5N(c2ccccc2)c2oc5ccccc5c23)c2cccc3c5ccccc5n4c32)cc1
• InChI: InChI=1S/C44H26BN3O/c1-3-13-27(14-4-1)46-36-22-12-23-37-42(36)45(41-32-18-8-10-24-40(32)49-44(41)47(37)28-15-5-2-6-16-28)34-25-33-31-20-11-19-30-29-17-7-9-21-35(29)48(43(30)31)38(33)26-39(34)46/h1-26H
• InChIKey: LYMNCMXUKASRON-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 24.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.52
LogP ≤ 5	9.67
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 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene?

The IUPAC name of 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene (CID 167378192) is 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene.

What is the SMILES notation for 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene?

The canonical SMILES for 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene is c1ccc(N2c3cc4c(cc3B3c5c2cccc5N(c2ccccc2)c2oc5ccccc5c23)c2cccc3c5ccccc5n4c32)cc1.

What is the InChIKey of 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene?

The InChIKey is LYMNCMXUKASRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26BN3O/c1-3-13-27(14-4-1)46-36-22-12-23-37-42(36)45(41-32-18-8-10-24-40(32)49-44(41)47(37)28-15-5-2-6-16-28)34-25-33-31-20-11-19-30-29-17-7-9-21-35(29)48(43(30)31)38(33)26-39(34)46/h1-26H.

What are the key properties of 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene?

20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene has a molecular weight of 623.52 g/mol, XLogP of 9.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,26-diphenyl-28-oxa-16,20,26-triaza-1-boradecacyclo[19.14.1.15,9.02,19.04,17.010,15.025,36.027,35.029,34.016,37]heptatriaconta-2,4(17),5,7,9(37),10,12,14,18,21(36),22,24,27(35),29,31,33-hexadecaene is sourced from PubChem (CID 167378192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).