22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C96H65B2N5S — CID 164832792

About 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164832792) has the molecular formula C96H65B2N5S and a molecular weight of 1342.30 g/mol. Its IUPAC name is 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164832792
• Molecular Formula: C96H65B2N5S
• Molecular Weight: 1342.30 g/mol
• Exact Mass: 1341.51
• IUPAC Name: 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc4c5c(c3)N(c3c(-c6ccccc6)cccc3-c3ccccc3)c3cc6c(cc3B5c3ccccc3N4c3ccccc3)B3c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c43)S6)cc2)cc1
• InChI: InChI=1S/C96H65B2N5S/c1-9-31-66(32-10-1)68-55-57-76(58-56-68)100(77-48-29-39-71(59-77)67-33-11-2-12-34-67)78-60-89-94-90(61-78)103(96-80(69-35-13-3-14-36-69)49-30-50-81(96)70-37-15-4-16-38-70)88-65-92-85(64-84(88)97(94)82-51-25-27-53-86(82)101(89)74-44-21-7-22-45-74)98-83-52-26-28-54-87(83)102(75-46-23-8-24-47-75)91-62-79(63-93(104-92)95(91)98)99(72-40-17-5-18-41-72)73-42-19-6-20-43-73/h1-65H
• InChIKey: DDHRWAOIBIXVCD-UHFFFAOYSA-N
• XLogP: 22.14
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1342.30
LogP ≤ 5	22.14
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 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164832792) is 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc4c5c(c3)N(c3c(-c6ccccc6)cccc3-c3ccccc3)c3cc6c(cc3B5c3ccccc3N4c3ccccc3)B3c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c43)S6)cc2)cc1.

What is the InChIKey of 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is DDHRWAOIBIXVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H65B2N5S/c1-9-31-66(32-10-1)68-55-57-76(58-56-68)100(77-48-29-39-71(59-77)67-33-11-2-12-34-67)78-60-89-94-90(61-78)103(96-80(69-35-13-3-14-36-69)49-30-50-81(96)70-37-15-4-16-38-70)88-65-92-85(64-84(88)97(94)82-51-25-27-53-86(82)101(89)74-44-21-7-22-45-74)98-83-52-26-28-54-87(83)102(75-46-23-8-24-47-75)91-62-79(63-93(104-92)95(91)98)99(72-40-17-5-18-41-72)73-42-19-6-20-43-73/h1-65H.

What are the key properties of 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1342.30 g/mol, XLogP of 22.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164832792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).