15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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

C96H65B2N5O — CID 164732866

About 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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

15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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 164732866) has the molecular formula C96H65B2N5O and a molecular weight of 1326.23 g/mol. Its IUPAC name is 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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: 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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: 164732866
• Molecular Formula: C96H65B2N5O
• Molecular Weight: 1326.23 g/mol
• Exact Mass: 1325.54
• IUPAC Name: 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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: c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3-c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C96H65B2N5O/c1-8-34-66(35-9-1)75-48-22-28-54-83(75)99(70-42-16-5-17-43-70)73-60-90-95-91(61-73)102(85-56-30-24-50-77(85)68-38-12-3-13-39-68)87-58-32-26-52-79(87)97(95)81-64-82-93(65-89(81)101(90)72-46-20-7-21-47-72)104-94-63-74(100(71-44-18-6-19-45-71)84-55-29-23-49-76(84)67-36-10-2-11-37-67)62-92-96(94)98(82)80-53-27-33-59-88(80)103(92)86-57-31-25-51-78(86)69-40-14-4-15-41-69/h1-65H
• InChIKey: CNUBWWWVCXUSTG-UHFFFAOYSA-N
• XLogP: 21.78
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.23
LogP ≤ 5	21.78
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 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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 164732866) is 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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 c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3-c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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 CNUBWWWVCXUSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H65B2N5O/c1-8-34-66(35-9-1)75-48-22-28-54-83(75)99(70-42-16-5-17-43-70)73-60-90-95-91(61-73)102(85-56-30-24-50-77(85)68-38-12-3-13-39-68)87-58-32-26-52-79(87)97(95)81-64-82-93(65-89(81)101(90)72-46-20-7-21-47-72)104-94-63-74(100(71-44-18-6-19-45-71)84-55-29-23-49-76(84)67-36-10-2-11-37-67)62-92-96(94)98(82)80-53-27-33-59-88(80)103(92)86-57-31-25-51-78(86)69-40-14-4-15-41-69/h1-65H.

What are the key properties of 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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?

15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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 1326.23 g/mol, XLogP of 21.78, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,25-N,22-triphenyl-15-N,25-N,12,28-tetrakis(2-phenylphenyl)-18-oxa-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 164732866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).