N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine

C71H47B2N5S — CID 162423869

About N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine

N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine (PubChem CID 162423869) has the molecular formula C71H47B2N5S and a molecular weight of 1023.88 g/mol. Its IUPAC name is N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine.

Molecular Properties

• Compound Name: N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine
• PubChem CID: 162423869
• Molecular Formula: C71H47B2N5S
• Molecular Weight: 1023.88 g/mol
• Exact Mass: 1023.37
• IUPAC Name: N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine
• SMILES: c1ccc(N2C3=C(Cc4ccccc43)B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2sc4ccccc4c2N3c2ccccc2)cc1
• InChI: InChI=1S/C71H47B2N5S/c1-7-25-48(26-8-1)74(49-27-9-2-10-28-49)54-43-64-68-65(44-54)78(53-35-17-6-18-36-53)70-56-38-21-22-41-66(56)79-71(70)73(68)58-45-57-62(46-63(58)76(64)51-31-13-4-14-32-51)75(50-29-11-3-12-30-50)60-39-23-40-61-67(60)72(57)59-42-47-24-19-20-37-55(47)69(59)77(61)52-33-15-5-16-34-52/h1-41,43-46H,42H2
• InChIKey: LGXVJWFQZRMFGN-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.88
LogP ≤ 5	15.50
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 N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

The IUPAC name of N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine (CID 162423869) is N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine.

What is the SMILES notation for N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

The canonical SMILES for N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine is c1ccc(N2C3=C(Cc4ccccc43)B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2sc4ccccc4c2N3c2ccccc2)cc1.

What is the InChIKey of N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

The InChIKey is LGXVJWFQZRMFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H47B2N5S/c1-7-25-48(26-8-1)74(49-27-9-2-10-28-49)54-43-64-68-65(44-54)78(53-35-17-6-18-36-53)70-56-38-21-22-41-66(56)79-71(70)73(68)58-45-57-62(46-63(58)76(64)51-31-13-4-14-32-51)75(50-29-11-3-12-30-50)60-39-23-40-61-67(60)72(57)59-42-47-24-19-20-37-55(47)69(59)77(61)52-33-15-5-16-34-52/h1-41,43-46H,42H2.

What are the key properties of N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine?

N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine has a molecular weight of 1023.88 g/mol, XLogP of 15.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine is sourced from PubChem (CID 162423869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).