26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene

C69H40BN5S2 — CID 176812024

About 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene

26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene (PubChem CID 176812024) has the molecular formula C69H40BN5S2 and a molecular weight of 1014.06 g/mol. Its IUPAC name is 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene.

Molecular Properties

• Compound Name: 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene
• PubChem CID: 176812024
• Molecular Formula: C69H40BN5S2
• Molecular Weight: 1014.06 g/mol
• Exact Mass: 1013.28
• IUPAC Name: 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5c(c3)-n3c6ccccc6c6cc7c(sc8ccccc87)c(c63)B5c3cc5sc6ccccc6c5cc3N4c3c(-c4ccccc4)cccc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C69H40BN5S2/c1-5-20-41(21-6-1)46-31-19-32-47(42-22-7-2-8-23-42)64(46)75-56-39-51-49-29-14-17-34-59(49)76-61(51)40-54(56)70-62-57(74-55-33-16-13-28-48(55)52-38-53-50-30-15-18-35-60(50)77-66(53)63(70)65(52)74)36-45(37-58(62)75)69-72-67(43-24-9-3-10-25-43)71-68(73-69)44-26-11-4-12-27-44/h1-40H
• InChIKey: FTSWWCHDKWQNKE-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 46.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.06
LogP ≤ 5	16.65
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 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene?

The IUPAC name of 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene (CID 176812024) is 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene.

What is the SMILES notation for 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene?

The canonical SMILES for 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5c(c3)-n3c6ccccc6c6cc7c(sc8ccccc87)c(c63)B5c3cc5sc6ccccc6c5cc3N4c3c(-c4ccccc4)cccc3-c3ccccc3)n2)cc1.

What is the InChIKey of 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene?

The InChIKey is FTSWWCHDKWQNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H40BN5S2/c1-5-20-41(21-6-1)46-31-19-32-47(42-22-7-2-8-23-42)64(46)75-56-39-51-49-29-14-17-34-59(49)76-61(51)40-54(56)70-62-57(74-55-33-16-13-28-48(55)52-38-53-50-30-15-18-35-60(50)77-66(53)63(70)65(52)74)36-45(37-58(62)75)69-72-67(43-24-9-3-10-25-43)71-68(73-69)44-26-11-4-12-27-44/h1-40H.

What are the key properties of 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene?

26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene has a molecular weight of 1014.06 g/mol, XLogP of 16.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(2,6-diphenylphenyl)-23-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,36-dithia-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),30,32,34,38-octadecaene is sourced from PubChem (CID 176812024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).