19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene

C171H174B3F3N8 — CID 165069258

About 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene

19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene (PubChem CID 165069258) has the molecular formula C171H174B3F3N8 and a molecular weight of 2430.76 g/mol. Its IUPAC name is 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene.

Molecular Properties

• Compound Name: 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene
• PubChem CID: 165069258
• Molecular Formula: C171H174B3F3N8
• Molecular Weight: 2430.76 g/mol
• Exact Mass: 2429.41
• IUPAC Name: 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene
• SMILES: C.C.C.C.C.C.Cc1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc2c1Nc1cc(-c3cccc(F)c3)cc3c1B2c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n-3c12.Cc1ccc(C(C)C)cc1-c1cc(C(C)C)cc2c1Nc1cc(-c3cccc(F)c3)cc3c1B2c1cc(C(C)C)cc2c4cc(C(C)C)ccc4n-3c12.Cc1ccc(C)c(-c2cc(N(c3ccccc3)c3ccccc3)cc3c2Nc2cc(-c4cccc(F)c4)cc4c2B3c2cc(N(c3ccccc3)c3ccccc3)cc3c5cc(C)ccc5n-4c23)c1
• InChI: InChI=1S/C63H46BFN4.C53H56BFN2.C49H48BFN2.6CH4/c1-40-27-29-42(3)52(31-40)54-36-50(67(46-19-8-4-9-20-46)47-21-10-5-11-22-47)38-56-62(54)66-58-34-44(43-17-16-18-45(65)33-43)35-60-61(58)64(56)57-39-51(37-55-53-32-41(2)28-30-59(53)69(60)63(55)57)68(48-23-12-6-13-24-48)49-25-14-7-15-26-49;1-30-17-18-33(50(2,3)4)24-38(30)40-26-35(52(8,9)10)28-42-48(40)56-44-22-32(31-15-14-16-37(55)21-31)23-46-47(44)54(42)43-29-36(53(11,12)13)27-41-39-25-34(51(5,6)7)19-20-45(39)57(46)49(41)43;1-26(2)31-14-13-30(9)38(18-31)40-20-34(28(5)6)22-42-48(40)52-44-24-36(33-11-10-12-37(51)17-33)25-46-47(44)50(42)43-23-35(29(7)8)21-41-39-19-32(27(3)4)15-16-45(39)53(46)49(41)43;;;;;;/h4-39,66H,1-3H3;14-29,56H,1-13H3;10-29,52H,1-9H3;6*1H4
• InChIKey: SMHLMIGVIBDSFD-UHFFFAOYSA-N
• XLogP: 43.41
• TPSA: 57.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2430.76
LogP ≤ 5	43.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

The IUPAC name of 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene (CID 165069258) is 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene.

What is the SMILES notation for 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

The canonical SMILES for 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene is C.C.C.C.C.C.Cc1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc2c1Nc1cc(-c3cccc(F)c3)cc3c1B2c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n-3c12.Cc1ccc(C(C)C)cc1-c1cc(C(C)C)cc2c1Nc1cc(-c3cccc(F)c3)cc3c1B2c1cc(C(C)C)cc2c4cc(C(C)C)ccc4n-3c12.Cc1ccc(C)c(-c2cc(N(c3ccccc3)c3ccccc3)cc3c2Nc2cc(-c4cccc(F)c4)cc4c2B3c2cc(N(c3ccccc3)c3ccccc3)cc3c5cc(C)ccc5n-4c23)c1.

What is the InChIKey of 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

The InChIKey is SMHLMIGVIBDSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46BFN4.C53H56BFN2.C49H48BFN2.6CH4/c1-40-27-29-42(3)52(31-40)54-36-50(67(46-19-8-4-9-20-46)47-21-10-5-11-22-47)38-56-62(54)66-58-34-44(43-17-16-18-45(65)33-43)35-60-61(58)64(56)57-39-51(37-55-53-32-41(2)28-30-59(53)69(60)63(55)57)68(48-23-12-6-13-24-48)49-25-14-7-15-26-49;1-30-17-18-33(50(2,3)4)24-38(30)40-26-35(52(8,9)10)28-42-48(40)56-44-22-32(31-15-14-16-37(55)21-31)23-46-47(44)54(42)43-29-36(53(11,12)13)27-41-39-25-34(51(5,6)7)19-20-45(39)57(46)49(41)43;1-26(2)31-14-13-30(9)38(18-31)40-20-34(28(5)6)22-42-48(40)52-44-24-36(33-11-10-12-37(51)17-33)25-46-47(44)50(42)43-23-35(29(7)8)21-41-39-19-32(27(3)4)15-16-45(39)53(46)49(41)43;;;;;;/h4-39,66H,1-3H3;14-29,56H,1-13H3;10-29,52H,1-9H3;6*1H4.

What are the key properties of 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene?

19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene has a molecular weight of 2430.76 g/mol, XLogP of 43.41, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2,5-dimethylphenyl)-24-(3-fluorophenyl)-6-methyl-11-N,11-N,17-N,17-N-tetraphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene-11,17-diamine;24-(3-fluorophenyl)-19-(2-methyl-5-propan-2-ylphenyl)-6,11,17-tri(propan-2-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene;methane;6,11,17-tritert-butyl-19-(5-tert-butyl-2-methylphenyl)-24-(3-fluorophenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9(27),10,12,15,17,19,22(26),23-dodecaene is sourced from PubChem (CID 165069258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).