[2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane

C45H39BF2N2O2 — CID 59307452

About [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane

[2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane (PubChem CID 59307452) has the molecular formula C45H39BF2N2O2 and a molecular weight of 688.63 g/mol. Its IUPAC name is [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane.

Molecular Properties

• Compound Name: [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane
• PubChem CID: 59307452
• Molecular Formula: C45H39BF2N2O2
• Molecular Weight: 688.63 g/mol
• Exact Mass: 688.31
• IUPAC Name: [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane
• SMILES: COc1cccc(OC)c1/C(=C1/N=C(c2ccc(C)cc2)C=C1c1ccc(C)cc1)c1c(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)n1B(F)F
• InChI: InChI=1S/C45H39BF2N2O2/c1-28-10-18-32(19-11-28)36-26-38(34-22-14-30(3)15-23-34)49-44(36)43(42-40(51-5)8-7-9-41(42)52-6)45-37(33-20-12-29(2)13-21-33)27-39(50(45)46(47)48)35-24-16-31(4)17-25-35/h7-27H,1-6H3/b44-43-
• InChIKey: GMLWHFJMUXPXOJ-HFDYVGAYSA-N
• XLogP: 11.19
• TPSA: 35.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.63
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane?

The IUPAC name of [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane (CID 59307452) is [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane.

What is the SMILES notation for [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane?

The canonical SMILES for [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane is COc1cccc(OC)c1/C(=C1/N=C(c2ccc(C)cc2)C=C1c1ccc(C)cc1)c1c(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)n1B(F)F.

What is the InChIKey of [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane?

The InChIKey is GMLWHFJMUXPXOJ-HFDYVGAYSA-N. The full InChI is InChI=1S/C45H39BF2N2O2/c1-28-10-18-32(19-11-28)36-26-38(34-22-14-30(3)15-23-34)49-44(36)43(42-40(51-5)8-7-9-41(42)52-6)45-37(33-20-12-29(2)13-21-33)27-39(50(45)46(47)48)35-24-16-31(4)17-25-35/h7-27H,1-6H3/b44-43-.

What are the key properties of [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane?

[2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane has a molecular weight of 688.63 g/mol, XLogP of 11.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-[3,5-bis(4-methylphenyl)pyrrol-2-ylidene]-(2,6-dimethoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 59307452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).