15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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

C112H97B2N5O — CID 164732967

About 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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 164732967) has the molecular formula C112H97B2N5O and a molecular weight of 1550.67 g/mol. Its IUPAC name is 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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: 164732967
• Molecular Formula: C112H97B2N5O
• Molecular Weight: 1550.67 g/mol
• Exact Mass: 1549.79
• IUPAC Name: 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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: CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccc(C(C)(C)C)cc2)c2ccccc2B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc3c2B4c2ccccc2N3c2ccccc2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C112H97B2N5O/c1-109(2,3)78-60-52-74(53-61-78)87-40-22-28-46-95(87)115(82-34-16-13-17-35-82)85-68-102-107-103(69-85)118(97-48-30-24-42-89(97)76-56-64-80(65-57-76)111(7,8)9)99-50-32-26-44-91(99)113(107)93-72-94-105(73-101(93)117(102)84-38-20-15-21-39-84)120-106-71-86(116(83-36-18-14-19-37-83)96-47-29-23-41-88(96)75-54-62-79(63-55-75)110(4,5)6)70-104-108(106)114(94)92-45-27-33-51-100(92)119(104)98-49-31-25-43-90(98)77-58-66-81(67-59-77)112(10,11)12/h13-73H,1-12H3
• InChIKey: COJWGJWJXKTJPZ-UHFFFAOYSA-N
• XLogP: 26.97
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1550.67
LogP ≤ 5	26.97
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,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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 164732967) is 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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 CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccc(C(C)(C)C)cc2)c2ccccc2B4c2cc4c(cc2O3)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc3c2B4c2ccccc2N3c2ccccc2-c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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 COJWGJWJXKTJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H97B2N5O/c1-109(2,3)78-60-52-74(53-61-78)87-40-22-28-46-95(87)115(82-34-16-13-17-35-82)85-68-102-107-103(69-85)118(97-48-30-24-42-89(97)76-56-64-80(65-57-76)111(7,8)9)99-50-32-26-44-91(99)113(107)93-72-94-105(73-101(93)117(102)84-38-20-15-21-39-84)120-106-71-86(116(83-36-18-14-19-37-83)96-47-29-23-41-88(96)75-54-62-79(63-55-75)110(4,5)6)70-104-108(106)114(94)92-45-27-33-51-100(92)119(104)98-49-31-25-43-90(98)77-58-66-81(67-59-77)112(10,11)12/h13-73H,1-12H3.

What are the key properties of 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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 1550.67 g/mol, XLogP of 26.97, 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,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,22-triphenyl-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 164732967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).