15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

C114H93B2N5O — CID 164937875

About 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 164937875) has the molecular formula C114H93B2N5O and a molecular weight of 1570.66 g/mol. Its IUPAC name is 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164937875
• Molecular Formula: C114H93B2N5O
• Molecular Weight: 1570.66 g/mol
• Exact Mass: 1569.76
• IUPAC Name: 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3-c3ccc(C(C)(C)C)cc3)c3cc(N(c4ccccc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)cc(c32)N5c2ccccc2)cc1
• InChI: InChI=1S/C114H93B2N5O/c1-112(2,3)81-64-58-78(59-65-81)89-46-25-30-53-98(89)117(84-40-19-12-20-41-84)87-70-104-109-105(71-87)120(100-55-32-27-48-91(100)80-62-68-83(69-63-80)114(7,8)9)101-56-33-28-51-94(101)115(109)96-74-97-103(75-102(96)119(104)86-44-23-14-24-45-86)121(111-92(76-36-15-10-16-37-76)49-35-50-93(111)77-38-17-11-18-39-77)106-72-88(73-108-110(106)116(97)95-52-29-34-57-107(95)122-108)118(85-42-21-13-22-43-85)99-54-31-26-47-90(99)79-60-66-82(67-61-79)113(4,5)6/h10-75H,1-9H3
• InChIKey: ICZKJXRTJMYRHT-UHFFFAOYSA-N
• XLogP: 27.34
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1570.66
LogP ≤ 5	27.34
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,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 164937875) is 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3N(c3ccccc3-c3ccc(C(C)(C)C)cc3)c3cc(N(c4ccccc4)c4ccccc4-c4ccc(C(C)(C)C)cc4)cc(c32)N5c2ccccc2)cc1.

What is the InChIKey of 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is ICZKJXRTJMYRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H93B2N5O/c1-112(2,3)81-64-58-78(59-65-81)89-46-25-30-53-98(89)117(84-40-19-12-20-41-84)87-70-104-109-105(71-87)120(100-55-32-27-48-91(100)80-62-68-83(69-63-80)114(7,8)9)101-56-33-28-51-94(101)115(109)96-74-97-103(75-102(96)119(104)86-44-23-14-24-45-86)121(111-92(76-36-15-10-16-37-76)49-35-50-93(111)77-38-17-11-18-39-77)106-72-88(73-108-110(106)116(97)95-52-29-34-57-107(95)122-108)118(85-42-21-13-22-43-85)99-54-31-26-47-90(99)79-60-66-82(67-61-79)113(4,5)6/h10-75H,1-9H3.

What are the key properties of 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1570.66 g/mol, XLogP of 27.34, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,25-N,28-tris[2-(4-tert-butylphenyl)phenyl]-18-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12-oxa-18,22,28-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),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164937875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).