3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile

C31H17BrN2O2 — CID 131980079

IUPAC3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile
SMILESN#Cc1cc(Br)cc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3c(c2)oc2ccccc23)c1
InChIInChI=1S/C31H17BrN2O2/c32-20-13-19(18-33)14-23(15-20)34(21-9-11-26-24-5-1-3-7-28(24)35-30(26)16-21)22-10-12-27-25-6-2-4-8-29(25)36-31(27)17-22/h1-17H
InChIKeyYDWPERLGLQFJLX-UHFFFAOYSA-N
MW529.39 g/mol
LogP9.59
Rot. Bonds3

About 3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile

3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile (PubChem CID 131980079) has the molecular formula C31H17BrN2O2 and a molecular weight of 529.39 g/mol. Its IUPAC name is 3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile
PubChem CID131980079
Molecular FormulaC31H17BrN2O2
Molecular Weight529.39 g/mol
Exact Mass528.05
IUPAC Name3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile
SMILESN#Cc1cc(Br)cc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3c(c2)oc2ccccc23)c1
InChIInChI=1S/C31H17BrN2O2/c32-20-13-19(18-33)14-23(15-20)34(21-9-11-26-24-5-1-3-7-28(24)35-30(26)16-21)22-10-12-27-25-6-2-4-8-29(25)36-31(27)17-22/h1-17H
InChIKeyYDWPERLGLQFJLX-UHFFFAOYSA-N
XLogP9.59
TPSA53.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.39
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[N-dibenzofuran-3-yl-4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]anilino]benzonitrile
CID 71126867
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CID 149392924
1-N,3-N-di(dibenzofuran-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71126632
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
3-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)-5-isocyanobenzonitrile
CID 169061570
4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile
CID 146497317
N-dibenzofuran-3-yl-N-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-3-amine
CID 70808582
1-N-dibenzofuran-2-yl-3-N-dibenzofuran-3-yl-3-N-[3-(N-dibenzofuran-2-ylanilino)phenyl]-1-N-phenylbenzene-1,3-diamine
CID 134198303
N-benzo[c]phenanthren-2-yl-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167184399
N-(4-phenylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-3-amine
CID 172501001
N-(4-bromophenyl)-N-naphthalen-1-yldibenzofuran-3-amine
CID 131980093
4-[4-[N-dibenzofuran-3-yl-4-(9-phenylcarbazol-3-yl)anilino]phenyl]benzonitrile
CID 118314835

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile (CID 131980079) is 3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile is N#Cc1cc(Br)cc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3c(c2)oc2ccccc23)c1.
What is the InChIKey of 3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile?
The InChIKey is YDWPERLGLQFJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17BrN2O2/c32-20-13-19(18-33)14-23(15-20)34(21-9-11-26-24-5-1-3-7-28(24)35-30(26)16-21)22-10-12-27-25-6-2-4-8-29(25)36-31(27)17-22/h1-17H.
What are the key properties of 3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile?
3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile has a molecular weight of 529.39 g/mol, XLogP of 9.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile is sourced from PubChem (CID 131980079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).