29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine

C71H47B2N5S — CID 174140627

About 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine

29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine (PubChem CID 174140627) has the molecular formula C71H47B2N5S and a molecular weight of 1023.88 g/mol. Its IUPAC name is 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine.

Molecular Properties

• Compound Name: 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine
• PubChem CID: 174140627
• Molecular Formula: C71H47B2N5S
• Molecular Weight: 1023.88 g/mol
• Exact Mass: 1023.37
• IUPAC Name: 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine
• SMILES: Cc1cc2c3c(c1)N1c4ccccc4N4c5cc(N(c6ccccc6)c6ccccc6)cc6c5B(c5cc(-c7ccccc7)ccc5N6c5ccccc5)c5sc(c1c54)B3c1ccc(-c3ccccc3)cc1N2c1ccccc1
• InChI: InChI=1S/C71H47B2N5S/c1-46-40-62-66-63(41-46)77-59-34-20-21-35-60(59)78-65-45-55(74(51-26-12-4-13-27-51)52-28-14-5-15-29-52)44-64-67(65)73(57-42-49(47-22-8-2-9-23-47)37-39-58(57)75(64)53-30-16-6-17-31-53)71-69(78)68(77)70(79-71)72(66)56-38-36-50(48-24-10-3-11-25-48)43-61(56)76(62)54-32-18-7-19-33-54/h2-45H,1H3
• InChIKey: ZVHDIAKNDZAMFL-UHFFFAOYSA-N
• XLogP: 15.34
• 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	15.34
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 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine?

The IUPAC name of 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine (CID 174140627) is 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine.

What is the SMILES notation for 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine?

The canonical SMILES for 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine is Cc1cc2c3c(c1)N1c4ccccc4N4c5cc(N(c6ccccc6)c6ccccc6)cc6c5B(c5cc(-c7ccccc7)ccc5N6c5ccccc5)c5sc(c1c54)B3c1ccc(-c3ccccc3)cc1N2c1ccccc1.

What is the InChIKey of 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine?

The InChIKey is ZVHDIAKNDZAMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H47B2N5S/c1-46-40-62-66-63(41-46)77-59-34-20-21-35-60(59)78-65-45-55(74(51-26-12-4-13-27-51)52-28-14-5-15-29-52)44-64-67(65)73(57-42-49(47-22-8-2-9-23-47)37-39-58(57)75(64)53-30-16-6-17-31-53)71-69(78)68(77)70(79-71)72(66)56-38-36-50(48-24-10-3-11-25-48)43-61(56)76(62)54-32-18-7-19-33-54/h2-45H,1H3.

What are the key properties of 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine?

29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine has a molecular weight of 1023.88 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 29-methyl-N,N,9,13,32,35-hexakis-phenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaen-16-amine is sourced from PubChem (CID 174140627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).