32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine

C72H56B2N4S — CID 155654362

About 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine

32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine (PubChem CID 155654362) has the molecular formula C72H56B2N4S and a molecular weight of 1030.96 g/mol. Its IUPAC name is 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine.

Molecular Properties

• Compound Name: 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine
• PubChem CID: 155654362
• Molecular Formula: C72H56B2N4S
• Molecular Weight: 1030.96 g/mol
• Exact Mass: 1030.44
• IUPAC Name: 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine
• SMILES: CC(C)c1cccc(C(C)C)c1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2cc4sc5ccccc5c4cc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1ccccc1
• InChI: InChI=1S/C72H56B2N4S/c1-47(2)55-36-24-37-56(48(3)4)71(55)73-59-38-21-22-39-63(59)76(51-29-14-7-15-30-51)65-46-66-61(44-60(65)73)74-62-45-70-58(57-35-20-23-40-69(57)79-70)43-64(62)77(52-31-16-8-17-32-52)67-41-54(42-68(72(67)74)78(66)53-33-18-9-19-34-53)75(49-25-10-5-11-26-49)50-27-12-6-13-28-50/h5-48H,1-4H3
• InChIKey: MPSNXBBGBVPYEP-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.96
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine?

The IUPAC name of 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine (CID 155654362) is 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine.

What is the SMILES notation for 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine?

The canonical SMILES for 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine is CC(C)c1cccc(C(C)C)c1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2cc4sc5ccccc5c4cc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1ccccc1.

What is the InChIKey of 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine?

The InChIKey is MPSNXBBGBVPYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56B2N4S/c1-47(2)55-36-24-37-56(48(3)4)71(55)73-59-38-21-22-39-63(59)76(51-29-14-7-15-30-51)65-46-66-61(44-60(65)73)74-62-45-70-58(57-35-20-23-40-69(57)79-70)43-64(62)77(52-31-16-8-17-32-52)67-41-54(42-68(72(67)74)78(66)53-33-18-9-19-34-53)75(49-25-10-5-11-26-49)50-27-12-6-13-28-50/h5-48H,1-4H3.

What are the key properties of 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine?

32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine has a molecular weight of 1030.96 g/mol, XLogP of 16.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine is sourced from PubChem (CID 155654362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).