19-(2,5-dimethylphenyl)-24-(3-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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

C152H160B3N9 — CID 165102329

About 19-(2,5-dimethylphenyl)-24-(3-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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 165102329) has the molecular formula C152H160B3N9 and a molecular weight of 2145.45 g/mol. Its IUPAC name is 19-(2,5-dimethylphenyl)-24-(3-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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: 165102329
• Molecular Formula: C152H160B3N9
• Molecular Weight: 2145.45 g/mol
• Exact Mass: 2144.31
• IUPAC Name: 19-(2,5-dimethylphenyl)-24-(3-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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.[C-]#[N+]c1cccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4c2cc(C(C)(C)C)cc(-c4cc(C(C)(C)C)ccc4C)c2N3)c1.[C-]#[N+]c1cccc(-c2cc3c4c(c2)-n2c5ccc(C(C)C)cc5c5cc(C(C)C)cc(c52)B4c2cc(C(C)C)cc(-c4cc(C(C)C)ccc4C)c2N3)c1.[C-]#[N+]c1cccc(-c2cc3c4c(c2)-n2c5ccc(C)cc5c5cc(C)cc(c52)B4c2cc(C)cc(-c4cc(C)ccc4C)c2N3)c1
• InChI: InChI=1S/C54H56BN3.C50H48BN3.C42H32BN3.6CH4/c1-31-18-19-34(51(2,3)4)25-39(31)41-27-36(53(8,9)10)29-43-49(41)57-45-23-33(32-16-15-17-38(22-32)56-14)24-47-48(45)55(43)44-30-37(54(11,12)13)28-42-40-26-35(52(5,6)7)20-21-46(40)58(47)50(42)44;1-27(2)32-15-14-31(9)39(19-32)41-21-35(29(5)6)23-43-49(41)53-45-25-37(34-12-11-13-38(18-34)52-10)26-47-48(45)51(43)44-24-36(30(7)8)22-42-40-20-33(28(3)4)16-17-46(40)54(47)50(42)44;1-23-10-12-27(5)31(14-23)33-16-25(3)18-35-41(33)45-37-21-29(28-8-7-9-30(20-28)44-6)22-39-40(37)43(35)36-19-26(4)17-34-32-15-24(2)11-13-38(32)46(39)42(34)36;;;;;;/h15-30,57H,1-13H3;11-30,53H,1-9H3;7-22,45H,1-5H3;6*1H4
• InChIKey: YNSZGRSGWLZJCE-UHFFFAOYSA-N
• XLogP: 38.32
• TPSA: 63.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2145.45
LogP ≤ 5	38.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-(2,5-dimethylphenyl)-24-(3-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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 165102329) is 19-(2,5-dimethylphenyl)-24-(3-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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.[C-]#[N+]c1cccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4c2cc(C(C)(C)C)cc(-c4cc(C(C)(C)C)ccc4C)c2N3)c1.[C-]#[N+]c1cccc(-c2cc3c4c(c2)-n2c5ccc(C(C)C)cc5c5cc(C(C)C)cc(c52)B4c2cc(C(C)C)cc(-c4cc(C(C)C)ccc4C)c2N3)c1.[C-]#[N+]c1cccc(-c2cc3c4c(c2)-n2c5ccc(C)cc5c5cc(C)cc(c52)B4c2cc(C)cc(-c4cc(C)ccc4C)c2N3)c1.

What is the InChIKey of 19-(2,5-dimethylphenyl)-24-(3-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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 YNSZGRSGWLZJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56BN3.C50H48BN3.C42H32BN3.6CH4/c1-31-18-19-34(51(2,3)4)25-39(31)41-27-36(53(8,9)10)29-43-49(41)57-45-23-33(32-16-15-17-38(22-32)56-14)24-47-48(45)55(43)44-30-37(54(11,12)13)28-42-40-26-35(52(5,6)7)20-21-46(40)58(47)50(42)44;1-27(2)32-15-14-31(9)39(19-32)41-21-35(29(5)6)23-43-49(41)53-45-25-37(34-12-11-13-38(18-34)52-10)26-47-48(45)51(43)44-24-36(30(7)8)22-42-40-20-33(28(3)4)16-17-46(40)54(47)50(42)44;1-23-10-12-27(5)31(14-23)33-16-25(3)18-35-41(33)45-37-21-29(28-8-7-9-30(20-28)44-6)22-39-40(37)43(35)36-19-26(4)17-34-32-15-24(2)11-13-38(32)46(39)42(34)36;;;;;;/h15-30,57H,1-13H3;11-30,53H,1-9H3;7-22,45H,1-5H3;6*1H4.

What are the key properties of 19-(2,5-dimethylphenyl)-24-(3-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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 2145.45 g/mol, XLogP of 38.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2,5-dimethylphenyl)-24-(3-isocyanophenyl)-6,11,17-trimethyl-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;24-(3-isocyanophenyl)-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-isocyanophenyl)-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 165102329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).