26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene

C66H39BN2OS — CID 176812171

About 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene

26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene (PubChem CID 176812171) has the molecular formula C66H39BN2OS and a molecular weight of 918.93 g/mol. Its IUPAC name is 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene.

Molecular Properties

• Compound Name: 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene
• PubChem CID: 176812171
• Molecular Formula: C66H39BN2OS
• Molecular Weight: 918.93 g/mol
• Exact Mass: 918.29
• IUPAC Name: 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene
• SMILES: c1ccc(-c2ccc(-c3ccccc3)c(N3c4cc5c(cc4B4c6c3cc(-c3ccccc3)cc6-n3c6ccccc6c6cc7c(oc8ccccc87)c4c63)sc3ccc(-c4ccccc4)cc35)c2)cc1
• InChI: InChI=1S/C66H39BN2OS/c1-5-17-40(18-6-1)44-30-32-61-50(33-44)51-38-57-54(39-62(51)71-61)67-63-58(68(57)56-34-45(41-19-7-2-8-20-41)29-31-47(56)43-23-11-4-12-24-43)35-46(42-21-9-3-10-22-42)36-59(63)69-55-27-15-13-25-48(55)52-37-53-49-26-14-16-28-60(49)70-66(53)64(67)65(52)69/h1-39H
• InChIKey: ALHDWQLSPMZKHI-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.93
LogP ≤ 5	16.33
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 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene?

The IUPAC name of 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene (CID 176812171) is 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene.

What is the SMILES notation for 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene?

The canonical SMILES for 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene is c1ccc(-c2ccc(-c3ccccc3)c(N3c4cc5c(cc4B4c6c3cc(-c3ccccc3)cc6-n3c6ccccc6c6cc7c(oc8ccccc87)c4c63)sc3ccc(-c4ccccc4)cc35)c2)cc1.

What is the InChIKey of 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene?

The InChIKey is ALHDWQLSPMZKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39BN2OS/c1-5-17-40(18-6-1)44-30-32-61-50(33-44)51-38-57-54(39-62(51)71-61)67-63-58(68(57)56-34-45(41-19-7-2-8-20-41)29-31-47(56)43-23-11-4-12-24-43)35-46(42-21-9-3-10-22-42)36-59(63)69-55-27-15-13-25-48(55)52-37-53-49-26-14-16-28-60(49)70-66(53)64(67)65(52)69/h1-39H.

What are the key properties of 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene?

26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene has a molecular weight of 918.93 g/mol, XLogP of 16.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(2,5-diphenylphenyl)-23,32-diphenyl-4-oxa-36-thia-20,26-diaza-1-boraundecacyclo[19.18.1.12,13.03,11.05,10.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),5,7,9,12,14,16,18,21(40),22,24,27,29(37),30(35),31,33,38-octadecaene is sourced from PubChem (CID 176812171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).