difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane

C41H31BF2N2O4S2 — CID 139250076

About difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane

difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane (PubChem CID 139250076) has the molecular formula C41H31BF2N2O4S2 and a molecular weight of 728.65 g/mol. Its IUPAC name is difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane.

Molecular Properties

• Compound Name: difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane
• PubChem CID: 139250076
• Molecular Formula: C41H31BF2N2O4S2
• Molecular Weight: 728.65 g/mol
• Exact Mass: 728.18
• IUPAC Name: difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane
• SMILES: COc1ccc(-c2ccc(C3=N/C(=C\c4c5ccc(OC)cc5c(-c5ccc(-c6ccc(OC)cc6)s5)n4B(F)F)c4ccc(OC)cc43)s2)cc1
• InChI: InChI=1S/C41H31BF2N2O4S2/c1-47-26-9-5-24(6-10-26)36-17-19-38(51-36)40-32-21-28(49-3)13-15-30(32)34(45-40)23-35-31-16-14-29(50-4)22-33(31)41(46(35)42(43)44)39-20-18-37(52-39)25-7-11-27(48-2)12-8-25/h5-23H,1-4H3/b34-23-
• InChIKey: YPMFMVJILSDSPI-XSVYLIDLSA-N
• XLogP: 10.92
• TPSA: 54.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.65
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane?

The IUPAC name of difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane (CID 139250076) is difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane.

What is the SMILES notation for difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane?

The canonical SMILES for difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane is COc1ccc(-c2ccc(C3=N/C(=C\c4c5ccc(OC)cc5c(-c5ccc(-c6ccc(OC)cc6)s5)n4B(F)F)c4ccc(OC)cc43)s2)cc1.

What is the InChIKey of difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane?

The InChIKey is YPMFMVJILSDSPI-XSVYLIDLSA-N. The full InChI is InChI=1S/C41H31BF2N2O4S2/c1-47-26-9-5-24(6-10-26)36-17-19-38(51-36)40-32-21-28(49-3)13-15-30(32)34(45-40)23-35-31-16-14-29(50-4)22-33(31)41(46(35)42(43)44)39-20-18-37(52-39)25-7-11-27(48-2)12-8-25/h5-23H,1-4H3/b34-23-.

What are the key properties of difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane?

difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane has a molecular weight of 728.65 g/mol, XLogP of 10.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane is sourced from PubChem (CID 139250076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).