25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine

C97H67B2N5S — CID 165025116

About 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine

25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 165025116) has the molecular formula C97H67B2N5S and a molecular weight of 1356.33 g/mol. Its IUPAC name is 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 165025116
• Molecular Formula: C97H67B2N5S
• Molecular Weight: 1356.33 g/mol
• Exact Mass: 1355.53
• IUPAC Name: 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: Cc1ccccc1N1c2cc3c(cc2B2c4ccccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(N(c5ccccc5)c5c(-c6ccccc6)cccc5-c5ccccc5)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)S3
• InChI: InChI=1S/C97H67B2N5S/c1-66-34-26-29-57-85(66)103-88-65-92-84(99-81-55-27-30-58-86(81)102(74-49-24-9-25-50-74)91-62-76(63-93(105-92)95(91)99)100(71-43-18-6-19-44-71)72-45-20-7-21-46-72)64-83(88)98-82-56-28-31-59-87(82)104(97-79(69-39-14-4-15-40-69)53-33-54-80(97)70-41-16-5-17-42-70)90-61-75(60-89(103)94(90)98)101(73-47-22-8-23-48-73)96-77(67-35-10-2-11-36-67)51-32-52-78(96)68-37-12-3-13-38-68/h2-65H,1H3
• InChIKey: PFSQAWRGQWETAU-UHFFFAOYSA-N
• XLogP: 22.45
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1356.33
LogP ≤ 5	22.45
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 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 165025116) is 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine is Cc1ccccc1N1c2cc3c(cc2B2c4ccccc4N(c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc(N(c5ccccc5)c5c(-c6ccccc6)cccc5-c5ccccc5)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)S3.

What is the InChIKey of 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is PFSQAWRGQWETAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H67B2N5S/c1-66-34-26-29-57-85(66)103-88-65-92-84(99-81-55-27-30-58-86(81)102(74-49-24-9-25-50-74)91-62-76(63-93(105-92)95(91)99)100(71-43-18-6-19-44-71)72-45-20-7-21-46-72)64-83(88)98-82-56-28-31-59-87(82)104(97-79(69-39-14-4-15-40-69)53-33-54-80(97)70-41-16-5-17-42-70)90-61-75(60-89(103)94(90)98)101(73-47-22-8-23-48-73)96-77(67-35-10-2-11-36-67)51-32-52-78(96)68-37-12-3-13-38-68/h2-65H,1H3.

What are the key properties of 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1356.33 g/mol, XLogP of 22.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-N,28-bis(2,6-diphenylphenyl)-22-(2-methylphenyl)-15-N,15-N,25-N,12-tetraphenyl-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(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 165025116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).