[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane

C18H25BF2N2 — CID 139256315

IUPAC[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCCCCC/C(=C1/N=C(C)C=C1C)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C18H25BF2N2/c1-6-7-8-9-16(17-12(2)10-14(4)22-17)18-13(3)11-15(5)23(18)19(20)21/h10-11H,6-9H2,1-5H3/b17-16-
InChIKeyWASAKAMKDPNBRG-MSUUIHNZSA-N
MW318.22 g/mol
LogP5.59
Rot. Bonds6

About [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane

[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (PubChem CID 139256315) has the molecular formula C18H25BF2N2 and a molecular weight of 318.22 g/mol. Its IUPAC name is [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
PubChem CID139256315
Molecular FormulaC18H25BF2N2
Molecular Weight318.22 g/mol
Exact Mass318.21
IUPAC Name[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCCCCC/C(=C1/N=C(C)C=C1C)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C18H25BF2N2/c1-6-7-8-9-16(17-12(2)10-14(4)22-17)18-13(3)11-15(5)23(18)19(20)21/h10-11H,6-9H2,1-5H3/b17-16-
InChIKeyWASAKAMKDPNBRG-MSUUIHNZSA-N
XLogP5.59
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.22
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (CID 139256315) is [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is CCCCC/C(=C1/N=C(C)C=C1C)c1c(C)cc(C)n1B(F)F.
What is the InChIKey of [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The InChIKey is WASAKAMKDPNBRG-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H25BF2N2/c1-6-7-8-9-16(17-12(2)10-14(4)22-17)18-13(3)11-15(5)23(18)19(20)21/h10-11H,6-9H2,1-5H3/b17-16-.
What are the key properties of [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane has a molecular weight of 318.22 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 139256315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).