[3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane

C42H37BF2N2 — CID 88971465

About [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane

[3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane (PubChem CID 88971465) has the molecular formula C42H37BF2N2 and a molecular weight of 618.58 g/mol. Its IUPAC name is [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane.

Molecular Properties

• Compound Name: [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane
• PubChem CID: 88971465
• Molecular Formula: C42H37BF2N2
• Molecular Weight: 618.58 g/mol
• Exact Mass: 618.30
• IUPAC Name: [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane
• SMILES: Cc1cc(C)cc(C2=N/C(=C(\C3=C4C=CC=CC4C(c4c(C)cc(C)cc4C)N3B(F)F)c3ccccc3)C(c3ccccc3)=C2)c1
• InChI: InChI=1S/C42H37BF2N2/c1-26-20-27(2)24-33(23-26)37-25-36(31-14-8-6-9-15-31)40(46-37)39(32-16-10-7-11-17-32)42-35-19-13-12-18-34(35)41(47(42)43(44)45)38-29(4)21-28(3)22-30(38)5/h6-25,34,41H,1-5H3/b40-39-
• InChIKey: KQSIMXNAIBZRHO-MRNGAQBPSA-N
• XLogP: 10.50
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.58
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane?

The IUPAC name of [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane (CID 88971465) is [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane.

What is the SMILES notation for [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane?

The canonical SMILES for [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane is Cc1cc(C)cc(C2=N/C(=C(\C3=C4C=CC=CC4C(c4c(C)cc(C)cc4C)N3B(F)F)c3ccccc3)C(c3ccccc3)=C2)c1.

What is the InChIKey of [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane?

The InChIKey is KQSIMXNAIBZRHO-MRNGAQBPSA-N. The full InChI is InChI=1S/C42H37BF2N2/c1-26-20-27(2)24-33(23-26)37-25-36(31-14-8-6-9-15-31)40(46-37)39(32-16-10-7-11-17-32)42-35-19-13-12-18-34(35)41(47(42)43(44)45)38-29(4)21-28(3)22-30(38)5/h6-25,34,41H,1-5H3/b40-39-.

What are the key properties of [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane?

[3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane has a molecular weight of 618.58 g/mol, XLogP of 10.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[5-(3,5-dimethylphenyl)-3-phenylpyrrol-2-ylidene]-phenylmethyl]-1-(2,4,6-trimethylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane is sourced from PubChem (CID 88971465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).