25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

C44H32BN3 — CID 140927499

About 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 140927499) has the molecular formula C44H32BN3 and a molecular weight of 613.57 g/mol. Its IUPAC name is 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 140927499
• Molecular Formula: C44H32BN3
• Molecular Weight: 613.57 g/mol
• Exact Mass: 613.27
• IUPAC Name: 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4cc5c6ccccc6n(-c6ccccc6)c5cc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C44H32BN3/c1-29-20-23-33(24-21-29)47-39-25-22-30(2)26-36(39)45-37-27-35-34-16-9-10-17-38(34)46(31-12-5-3-6-13-31)42(35)28-43(37)48(32-14-7-4-8-15-32)41-19-11-18-40(47)44(41)45/h3-28H,1-2H3
• InChIKey: DSNYQAHRFDCABY-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.57
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (CID 140927499) is 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is Cc1ccc(N2c3ccc(C)cc3B3c4cc5c6ccccc6n(-c6ccccc6)c5cc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is DSNYQAHRFDCABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32BN3/c1-29-20-23-33(24-21-29)47-39-25-22-30(2)26-36(39)45-37-27-35-34-16-9-10-17-38(34)46(31-12-5-3-6-13-31)42(35)28-43(37)48(32-14-7-4-8-15-32)41-19-11-18-40(47)44(41)45/h3-28H,1-2H3.

What are the key properties of 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 613.57 g/mol, XLogP of 9.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 140927499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).