6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene

C50H38B2F2N2 — CID 153424704

About 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene

6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene (PubChem CID 153424704) has the molecular formula C50H38B2F2N2 and a molecular weight of 726.49 g/mol. Its IUPAC name is 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
• PubChem CID: 153424704
• Molecular Formula: C50H38B2F2N2
• Molecular Weight: 726.49 g/mol
• Exact Mass: 726.32
• IUPAC Name: 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
• SMILES: Cc1cc(C)c(B2c3cc(F)ccc3N3c4cc5ccccc5c5c4N(c4ccc(F)cc4B5c4c(C)cc(C)cc4C)c4cc5ccccc5c2c43)c(C)c1
• InChI: InChI=1S/C50H38B2F2N2/c1-27-19-29(3)45(30(4)20-27)51-39-25-35(53)15-17-41(39)55-44-24-34-12-8-10-14-38(34)48-50(44)56(43-23-33-11-7-9-13-37(33)47(51)49(43)55)42-18-16-36(54)26-40(42)52(48)46-31(5)21-28(2)22-32(46)6/h7-26H,1-6H3
• InChIKey: IZGTVVANLMXKAX-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.49
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene?

The IUPAC name of 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene (CID 153424704) is 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene.

What is the SMILES notation for 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene?

The canonical SMILES for 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene is Cc1cc(C)c(B2c3cc(F)ccc3N3c4cc5ccccc5c5c4N(c4ccc(F)cc4B5c4c(C)cc(C)cc4C)c4cc5ccccc5c2c43)c(C)c1.

What is the InChIKey of 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene?

The InChIKey is IZGTVVANLMXKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38B2F2N2/c1-27-19-29(3)45(30(4)20-27)51-39-25-35(53)15-17-41(39)55-44-24-34-12-8-10-14-38(34)48-50(44)56(43-23-33-11-7-9-13-37(33)47(51)49(43)55)42-18-16-36(54)26-40(42)52(48)46-31(5)21-28(2)22-32(46)6/h7-26H,1-6H3.

What are the key properties of 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene?

6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene has a molecular weight of 726.49 g/mol, XLogP of 9.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,23-difluoro-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene is sourced from PubChem (CID 153424704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).