difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane

C20H15BF2N2OS — CID 102440796

IUPACdifluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane
SMILESCOc1ccc2c(c1)CCC1=C/C(=C\c3cc4sccc4n3B(F)F)N=C12
InChIInChI=1S/C20H15BF2N2OS/c1-26-16-4-5-17-12(9-16)2-3-13-8-14(24-20(13)17)10-15-11-19-18(6-7-27-19)25(15)21(22)23/h4-11H,2-3H2,1H3/b14-10+
InChIKeyHFXOOBKIUVLTFJ-GXDHUFHOSA-N
MW380.23 g/mol
LogP5.20
Rot. Bonds3

About difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane

difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 102440796) has the molecular formula C20H15BF2N2OS and a molecular weight of 380.23 g/mol. Its IUPAC name is difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

Compound Namedifluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane
PubChem CID102440796
Molecular FormulaC20H15BF2N2OS
Molecular Weight380.23 g/mol
Exact Mass380.10
IUPAC Namedifluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane
SMILESCOc1ccc2c(c1)CCC1=C/C(=C\c3cc4sccc4n3B(F)F)N=C12
InChIInChI=1S/C20H15BF2N2OS/c1-26-16-4-5-17-12(9-16)2-3-13-8-14(24-20(13)17)10-15-11-19-18(6-7-27-19)25(15)21(22)23/h4-11H,2-3H2,1H3/b14-10+
InChIKeyHFXOOBKIUVLTFJ-GXDHUFHOSA-N
XLogP5.20
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.23
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane?
The IUPAC name of difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane (CID 102440796) is difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane.
What is the SMILES notation for difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane?
The canonical SMILES for difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane is COc1ccc2c(c1)CCC1=C/C(=C\c3cc4sccc4n3B(F)F)N=C12.
What is the InChIKey of difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane?
The InChIKey is HFXOOBKIUVLTFJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H15BF2N2OS/c1-26-16-4-5-17-12(9-16)2-3-13-8-14(24-20(13)17)10-15-11-19-18(6-7-27-19)25(15)21(22)23/h4-11H,2-3H2,1H3/b14-10+.
What are the key properties of difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane?
difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 380.23 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[5-[(E)-(7-methoxy-4,5-dihydrobenzo[g]indol-2-ylidene)methyl]thieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 102440796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).