14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene

C34H30BN3O — CID 140630609

About 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene

14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene (PubChem CID 140630609) has the molecular formula C34H30BN3O and a molecular weight of 507.45 g/mol. Its IUPAC name is 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene.

Molecular Properties

• Compound Name: 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
• PubChem CID: 140630609
• Molecular Formula: C34H30BN3O
• Molecular Weight: 507.45 g/mol
• Exact Mass: 507.25
• IUPAC Name: 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
• SMILES: Cc1cc(C)c(B2c3ccc(Oc4cccc(-c5ccccn5)c4)cc3N3CN(C)c4cccc2c43)c(C)c1
• InChI: InChI=1S/C34H30BN3O/c1-22-17-23(2)33(24(3)18-22)35-28-15-14-27(39-26-10-7-9-25(19-26)30-12-5-6-16-36-30)20-32(28)38-21-37(4)31-13-8-11-29(35)34(31)38/h5-20H,21H2,1-4H3
• InChIKey: DTIMRMZESNBUIM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 28.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	5.84
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 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene?

The IUPAC name of 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene (CID 140630609) is 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene.

What is the SMILES notation for 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene?

The canonical SMILES for 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene is Cc1cc(C)c(B2c3ccc(Oc4cccc(-c5ccccn5)c4)cc3N3CN(C)c4cccc2c43)c(C)c1.

What is the InChIKey of 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene?

The InChIKey is DTIMRMZESNBUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BN3O/c1-22-17-23(2)33(24(3)18-22)35-28-15-14-27(39-26-10-7-9-25(19-26)30-12-5-6-16-36-30)20-32(28)38-21-37(4)31-13-8-11-29(35)34(31)38/h5-20H,21H2,1-4H3.

What are the key properties of 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene?

14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene has a molecular weight of 507.45 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-methyl-4-(3-pyridin-2-ylphenoxy)-8-(2,4,6-trimethylphenyl)-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene is sourced from PubChem (CID 140630609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).