15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C33H34BN3 — CID 166581887

About 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 166581887) has the molecular formula C33H34BN3 and a molecular weight of 483.47 g/mol. Its IUPAC name is 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• PubChem CID: 166581887
• Molecular Formula: C33H34BN3
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.28
• IUPAC Name: 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• SMILES: Cc1cc(C)cc(-c2nc3nc(C)cc4c3n2-c2ccccc2B4c2c(C(C)C)cccc2C(C)C)c1
• InChI: InChI=1S/C33H34BN3/c1-19(2)25-11-10-12-26(20(3)4)30(25)34-27-13-8-9-14-29(27)37-31-28(34)18-23(7)35-32(31)36-33(37)24-16-21(5)15-22(6)17-24/h8-20H,1-7H3
• InChIKey: QXEQBJBMVBMYMG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	6.09
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 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The IUPAC name of 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 166581887) is 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The canonical SMILES for 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is Cc1cc(C)cc(-c2nc3nc(C)cc4c3n2-c2ccccc2B4c2c(C(C)C)cccc2C(C)C)c1.

What is the InChIKey of 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The InChIKey is QXEQBJBMVBMYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BN3/c1-19(2)25-11-10-12-26(20(3)4)30(25)34-27-13-8-9-14-29(27)37-31-28(34)18-23(7)35-32(31)36-33(37)24-16-21(5)15-22(6)17-24/h8-20H,1-7H3.

What are the key properties of 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 483.47 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 166581887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).