25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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

C96H64B2N4OS — CID 164833000

About 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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 164833000) has the molecular formula C96H64B2N4OS and a molecular weight of 1343.29 g/mol. Its IUPAC name is 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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: 164833000
• Molecular Formula: C96H64B2N4OS
• Molecular Weight: 1343.29 g/mol
• Exact Mass: 1342.50
• IUPAC Name: 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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: c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5c(-c6ccccc6)cccc5-c5ccccc5)c5cc(N(c6ccccc6)c6c(-c7ccccc7)cccc6-c6ccccc6)cc2c53)B2c3ccccc3Oc3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1
• InChI: InChI=1S/C96H64B2N4OS/c1-9-33-65(34-10-1)75-49-25-28-56-84(75)101-86-64-91-83(98-81-55-27-30-58-89(81)103-90-61-74(62-92(104-91)94(90)98)99(70-43-19-6-20-44-70)71-45-21-7-22-46-71)63-82(86)97-80-54-26-29-57-85(80)102(96-78(68-39-15-4-16-40-68)52-32-53-79(96)69-41-17-5-18-42-69)88-60-73(59-87(101)93(88)97)100(72-47-23-8-24-48-72)95-76(66-35-11-2-12-36-66)50-31-51-77(95)67-37-13-3-14-38-67/h1-64H
• InChIKey: ZDVMIZHBASEUHL-UHFFFAOYSA-N
• XLogP: 22.13
• TPSA: 22.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1343.29
LogP ≤ 5	22.13
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)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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 164833000) is 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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 c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5c(-c6ccccc6)cccc5-c5ccccc5)c5cc(N(c6ccccc6)c6c(-c7ccccc7)cccc6-c6ccccc6)cc2c53)B2c3ccccc3Oc3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1.

What is the InChIKey of 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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 ZDVMIZHBASEUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H64B2N4OS/c1-9-33-65(34-10-1)75-49-25-28-56-84(75)101-86-64-91-83(98-81-55-27-30-58-89(81)103-90-61-74(62-92(104-91)94(90)98)99(70-43-19-6-20-44-70)71-45-21-7-22-46-71)63-82(86)97-80-54-26-29-57-85(80)102(96-78(68-39-15-4-16-40-68)52-32-53-79(96)69-41-17-5-18-42-69)88-60-73(59-87(101)93(88)97)100(72-47-23-8-24-48-72)95-76(66-35-11-2-12-36-66)50-31-51-77(95)67-37-13-3-14-38-67/h1-64H.

What are the key properties of 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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 1343.29 g/mol, XLogP of 22.13, 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)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-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 164833000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).