3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile

C51H41B2N3 — CID 155633289

About 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile

3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile (PubChem CID 155633289) has the molecular formula C51H41B2N3 and a molecular weight of 717.53 g/mol. Its IUPAC name is 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile
• PubChem CID: 155633289
• Molecular Formula: C51H41B2N3
• Molecular Weight: 717.53 g/mol
• Exact Mass: 717.35
• IUPAC Name: 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile
• SMILES: Cc1cccc(C)c1B1c2c(C)cccc2B(c2c(C#N)cccc2-c2cccc(C#N)c2N2c3ccccc3C(C)(C)c3ccccc32)c2cccc(C)c21
• InChI: InChI=1S/C51H41B2N3/c1-32-16-11-17-33(2)46(32)53-47-34(3)18-12-26-42(47)52(43-27-13-19-35(4)48(43)53)49-36(30-54)20-14-22-38(49)39-23-15-21-37(31-55)50(39)56-44-28-9-7-24-40(44)51(5,6)41-25-8-10-29-45(41)56/h7-29H,1-6H3
• InChIKey: RVXHZDJDNCCPDL-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 50.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.53
LogP ≤ 5	7.79
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 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile?

The IUPAC name of 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile (CID 155633289) is 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile.

What is the SMILES notation for 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile?

The canonical SMILES for 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile is Cc1cccc(C)c1B1c2c(C)cccc2B(c2c(C#N)cccc2-c2cccc(C#N)c2N2c3ccccc3C(C)(C)c3ccccc32)c2cccc(C)c21.

What is the InChIKey of 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile?

The InChIKey is RVXHZDJDNCCPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41B2N3/c1-32-16-11-17-33(2)46(32)53-47-34(3)18-12-26-42(47)52(43-27-13-19-35(4)48(43)53)49-36(30-54)20-14-22-38(49)39-23-15-21-37(31-55)50(39)56-44-28-9-7-24-40(44)51(5,6)41-25-8-10-29-45(41)56/h7-29H,1-6H3.

What are the key properties of 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile?

3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile has a molecular weight of 717.53 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyano-2-(9,9-dimethylacridin-10-yl)phenyl]-2-[10-(2,6-dimethylphenyl)-1,9-dimethylboranthren-5-yl]benzonitrile is sourced from PubChem (CID 155633289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).