13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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

C79H63B2N5S — CID 174140646

About 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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

13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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 174140646) has the molecular formula C79H63B2N5S and a molecular weight of 1136.10 g/mol. Its IUPAC name is 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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: 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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: 174140646
• Molecular Formula: C79H63B2N5S
• Molecular Weight: 1136.10 g/mol
• Exact Mass: 1135.50
• IUPAC Name: 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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(c5ccc(-c7ccccc7)cc5N6c5ccc(C(C)(C)C)cc5)c5sc(c1c54)B3c1cc(-c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C79H63B2N5S/c1-50-44-68-72-69(45-50)85-65-30-20-21-31-66(65)86-71-49-61(82(57-26-16-10-17-27-57)58-28-18-11-19-29-58)48-70-73(71)80(62-42-32-54(52-24-14-9-15-25-52)47-67(62)84(70)60-40-36-56(37-41-60)79(5,6)7)76-74(86)75(85)77(87-76)81(72)63-46-53(51-22-12-8-13-23-51)33-43-64(63)83(68)59-38-34-55(35-39-59)78(2,3)4/h8-49H,1-7H3
• InChIKey: BTJVXMJCFOIRDF-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.10
LogP ≤ 5	17.93
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 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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 174140646) is 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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(c5ccc(-c7ccccc7)cc5N6c5ccc(C(C)(C)C)cc5)c5sc(c1c54)B3c1cc(-c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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 BTJVXMJCFOIRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H63B2N5S/c1-50-44-68-72-69(45-50)85-65-30-20-21-31-66(65)86-71-49-61(82(57-26-16-10-17-27-57)58-28-18-11-19-29-58)48-70-73(71)80(62-42-32-54(52-24-14-9-15-25-52)47-67(62)84(70)60-40-36-56(37-41-60)79(5,6)7)76-74(86)75(85)77(87-76)81(72)63-46-53(51-22-12-8-13-23-51)33-43-64(63)83(68)59-38-34-55(35-39-59)78(2,3)4/h8-49H,1-7H3.

What are the key properties of 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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?

13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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 1136.10 g/mol, XLogP of 17.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-tetraphenyl-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 174140646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).