[3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane

C35H31BF2N2 — CID 88971463

About [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane

[3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane (PubChem CID 88971463) has the molecular formula C35H31BF2N2 and a molecular weight of 528.46 g/mol. Its IUPAC name is [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane.

Molecular Properties

• Compound Name: [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane
• PubChem CID: 88971463
• Molecular Formula: C35H31BF2N2
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.25
• IUPAC Name: [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane
• SMILES: CC1=CC2=C(/C=C3\N=C(c4ccc(C)cc4)C=C3c3ccc(C)cc3)N(B(F)F)C(c3ccc(C)cc3)C2C=C1
• InChI: InChI=1S/C35H31BF2N2/c1-22-5-12-26(13-6-22)30-20-32(27-14-7-23(2)8-15-27)39-33(30)21-34-31-19-25(4)11-18-29(31)35(40(34)36(37)38)28-16-9-24(3)10-17-28/h5-21,29,35H,1-4H3/b33-21-
• InChIKey: AKXFVCNTZGDVCM-HWIUFGAZSA-N
• XLogP: 8.75
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	8.75
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)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane?

The IUPAC name of [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane (CID 88971463) is [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane.

What is the SMILES notation for [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane?

The canonical SMILES for [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane is CC1=CC2=C(/C=C3\N=C(c4ccc(C)cc4)C=C3c3ccc(C)cc3)N(B(F)F)C(c3ccc(C)cc3)C2C=C1.

What is the InChIKey of [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane?

The InChIKey is AKXFVCNTZGDVCM-HWIUFGAZSA-N. The full InChI is InChI=1S/C35H31BF2N2/c1-22-5-12-26(13-6-22)30-20-32(27-14-7-23(2)8-15-27)39-33(30)21-34-31-19-25(4)11-18-29(31)35(40(34)36(37)38)28-16-9-24(3)10-17-28/h5-21,29,35H,1-4H3/b33-21-.

What are the key properties of [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane?

[3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane has a molecular weight of 528.46 g/mol, XLogP of 8.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]methyl]-5-methyl-1-(4-methylphenyl)-1,7a-dihydroisoindol-2-yl]-difluoroborane is sourced from PubChem (CID 88971463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).