5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene

C51H37BN4 — CID 153424912

About 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene

5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene (PubChem CID 153424912) has the molecular formula C51H37BN4 and a molecular weight of 716.70 g/mol. Its IUPAC name is 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
• PubChem CID: 153424912
• Molecular Formula: C51H37BN4
• Molecular Weight: 716.70 g/mol
• Exact Mass: 716.31
• IUPAC Name: 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
• SMILES: Cc1cc(C)c(B2c3cc(-c4cccnc4)ccc3N3c4cc5ccccc5cc4N(c4ccc(-c5cccnc5)cc4)c4cc5ccccc5c2c43)c(C)c1
• InChI: InChI=1S/C51H37BN4/c1-32-24-33(2)49(34(3)25-32)52-44-26-38(41-14-9-23-54-31-41)18-21-45(44)56-47-28-37-11-5-4-10-36(37)27-46(47)55(42-19-16-35(17-20-42)40-13-8-22-53-30-40)48-29-39-12-6-7-15-43(39)50(52)51(48)56/h4-31H,1-3H3
• InChIKey: PSHJMLWJIDSTLM-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.70
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?

The IUPAC name of 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene (CID 153424912) is 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene.

What is the SMILES notation for 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?

The canonical SMILES for 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene is Cc1cc(C)c(B2c3cc(-c4cccnc4)ccc3N3c4cc5ccccc5cc4N(c4ccc(-c5cccnc5)cc4)c4cc5ccccc5c2c43)c(C)c1.

What is the InChIKey of 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?

The InChIKey is PSHJMLWJIDSTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37BN4/c1-32-24-33(2)49(34(3)25-32)52-44-26-38(41-14-9-23-54-31-41)18-21-45(44)56-47-28-37-11-5-4-10-36(37)27-46(47)55(42-19-16-35(17-20-42)40-13-8-22-53-30-40)48-29-39-12-6-7-15-43(39)50(52)51(48)56/h4-31H,1-3H3.

What are the key properties of 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene?

5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene has a molecular weight of 716.70 g/mol, XLogP of 11.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene is sourced from PubChem (CID 153424912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).