N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine

C22H12BF2N3 — CID 102364211

IUPACN-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine
SMILESFB(F)N1/C(=N/C2=Nc3cccc4cccc2c34)c2cccc3cccc1c23
InChIInChI=1S/C22H12BF2N3/c24-23(25)28-18-12-4-8-14-6-2-10-16(20(14)18)22(28)27-21-15-9-1-5-13-7-3-11-17(26-21)19(13)15/h1-12H/b27-22+
InChIKeyWUUPBGIEFSJJCA-HPNDGRJYSA-N
MW367.17 g/mol
LogP5.58
Rot. Bonds1

About N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine

N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine (PubChem CID 102364211) has the molecular formula C22H12BF2N3 and a molecular weight of 367.17 g/mol. Its IUPAC name is N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine.

Molecular Properties

Compound NameN-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine
PubChem CID102364211
Molecular FormulaC22H12BF2N3
Molecular Weight367.17 g/mol
Exact Mass367.11
IUPAC NameN-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine
SMILESFB(F)N1/C(=N/C2=Nc3cccc4cccc2c34)c2cccc3cccc1c23
InChIInChI=1S/C22H12BF2N3/c24-23(25)28-18-12-4-8-14-6-2-10-16(20(14)18)22(28)27-21-15-9-1-5-13-7-3-11-17(26-21)19(13)15/h1-12H/b27-22+
InChIKeyWUUPBGIEFSJJCA-HPNDGRJYSA-N
XLogP5.58
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.17
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chlorobenzo[cd]indole
CID 19914569
2-methylsulfanylbenzo[cd]indole hydroxide
CID 19914621
N-benzo[cd]indol-2-ylhydroxylamine
CID 840643
(Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine
CID 154692867
2-tert-butyl-1-methylperimidine
CID 14043356
2-(8-ethenylnaphthalen-1-yl)-1-methylperimidine
CID 139566488
fluoranthene
CID 139203734
3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4,6(20),7,9,11,13(34),14,16,18,21,23,25,27,29(33),30-heptadecaene
CID 58122097
1-methylsulfanylbenzo[cd]indol-2-one
CID 174262540
2-methanidyl-3-methanidyliminobenzo[de]isoquinolin-1-one;tungsten(2+)
CID 58701287
2-(fluoromethyl)-1H-perimidine
CID 12732514
N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine
CID 6007493

Frequently Asked Questions

What is the IUPAC name of N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine?
The IUPAC name of N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine (CID 102364211) is N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine.
What is the SMILES notation for N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine?
The canonical SMILES for N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine is FB(F)N1/C(=N/C2=Nc3cccc4cccc2c34)c2cccc3cccc1c23.
What is the InChIKey of N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine?
The InChIKey is WUUPBGIEFSJJCA-HPNDGRJYSA-N. The full InChI is InChI=1S/C22H12BF2N3/c24-23(25)28-18-12-4-8-14-6-2-10-16(20(14)18)22(28)27-21-15-9-1-5-13-7-3-11-17(26-21)19(13)15/h1-12H/b27-22+.
What are the key properties of N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine?
N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine has a molecular weight of 367.17 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[cd]indol-2-yl-1-difluoroboranylbenzo[cd]indol-2-imine is sourced from PubChem (CID 102364211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).