3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine

C47H45BN4O — CID 140630589

About 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine

3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine (PubChem CID 140630589) has the molecular formula C47H45BN4O and a molecular weight of 692.72 g/mol. Its IUPAC name is 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
• PubChem CID: 140630589
• Molecular Formula: C47H45BN4O
• Molecular Weight: 692.72 g/mol
• Exact Mass: 692.37
• IUPAC Name: 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
• SMILES: Cc1cc(C)c(B2c3ccccc3N(c3ccccn3)c3cc(Oc4cccc(-c5nccn5-c5c(C(C)C)cccc5C(C)C)c4)ccc32)c(C)c1
• InChI: InChI=1S/C47H45BN4O/c1-30(2)38-16-13-17-39(31(3)4)46(38)51-25-24-50-47(51)35-14-12-15-36(28-35)53-37-21-22-41-43(29-37)52(44-20-10-11-23-49-44)42-19-9-8-18-40(42)48(41)45-33(6)26-32(5)27-34(45)7/h8-31H,1-7H3
• InChIKey: SRTKKPATJIPJNR-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.72
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine?

The IUPAC name of 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine (CID 140630589) is 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine?

The canonical SMILES for 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine is Cc1cc(C)c(B2c3ccccc3N(c3ccccn3)c3cc(Oc4cccc(-c5nccn5-c5c(C(C)C)cccc5C(C)C)c4)ccc32)c(C)c1.

What is the InChIKey of 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine?

The InChIKey is SRTKKPATJIPJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45BN4O/c1-30(2)38-16-13-17-39(31(3)4)46(38)51-25-24-50-47(51)35-14-12-15-36(28-35)53-37-21-22-41-43(29-37)52(44-20-10-11-23-49-44)42-19-9-8-18-40(42)48(41)45-33(6)26-32(5)27-34(45)7/h8-31H,1-7H3.

What are the key properties of 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine?

3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine has a molecular weight of 692.72 g/mol, XLogP of 10.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 140630589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).