17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine

C80H53B2N5S — CID 147973937

About 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine

17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine (PubChem CID 147973937) has the molecular formula C80H53B2N5S and a molecular weight of 1138.03 g/mol. Its IUPAC name is 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine.

Molecular Properties

• Compound Name: 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine
• PubChem CID: 147973937
• Molecular Formula: C80H53B2N5S
• Molecular Weight: 1138.03 g/mol
• Exact Mass: 1137.42
• IUPAC Name: 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c4c5c(cc3c2)Sc2cc3c(cc2B5c2ccccc2N4c2ccccc2)B2c4ccccc4N(c4ccccc4)c4c2c(cc2cc(N(c5ccccc5)c5ccccc5)ccc42)N3c2ccccc2)cc1
• InChI: InChI=1S/C80H53B2N5S/c1-8-26-56(27-9-1)83(57-28-10-2-11-29-57)63-44-46-65-54(48-63)50-74-77-79(65)86(61-36-18-6-19-37-61)71-42-24-22-40-67(71)81(77)69-52-70-75(53-73(69)85(74)60-34-16-5-17-35-60)88-76-51-55-49-64(84(58-30-12-3-13-31-58)59-32-14-4-15-33-59)45-47-66(55)80-78(76)82(70)68-41-23-25-43-72(68)87(80)62-38-20-7-21-39-62/h1-53H
• InChIKey: IRXDJSOKBRELQY-UHFFFAOYSA-N
• XLogP: 17.78
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.03
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine?

The IUPAC name of 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine (CID 147973937) is 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine.

What is the SMILES notation for 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine?

The canonical SMILES for 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine is c1ccc(N(c2ccccc2)c2ccc3c4c5c(cc3c2)Sc2cc3c(cc2B5c2ccccc2N4c2ccccc2)B2c4ccccc4N(c4ccccc4)c4c2c(cc2cc(N(c5ccccc5)c5ccccc5)ccc42)N3c2ccccc2)cc1.

What is the InChIKey of 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine?

The InChIKey is IRXDJSOKBRELQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H53B2N5S/c1-8-26-56(27-9-1)83(57-28-10-2-11-29-57)63-44-46-65-54(48-63)50-74-77-79(65)86(61-36-18-6-19-37-61)71-42-24-22-40-67(71)81(77)69-52-70-75(53-73(69)85(74)60-34-16-5-17-35-60)88-76-51-55-49-64(84(58-30-12-3-13-31-58)59-32-14-4-15-33-59)45-47-66(55)80-78(76)82(70)68-41-23-25-43-72(68)87(80)62-38-20-7-21-39-62/h1-53H.

What are the key properties of 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine?

17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine has a molecular weight of 1138.03 g/mol, XLogP of 17.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-N,17-N,31-N,31-N,12,26,36-heptakis-phenyl-22-thia-12,26,36-triaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.014,19.029,34.035,43.037,42.021,44]tetratetraconta-2,4(23),6,8,10,13,15,17,19,21(44),24,27(43),28,30,32,34,37,39,41-nonadecaene-17,31-diamine is sourced from PubChem (CID 147973937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).