4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile

C37H21NO2 — CID 146355357

IUPAC4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)oc2ccccc23)c(-c2ccc3c(c2)oc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C37H21NO2/c38-22-26-18-32(24-14-16-29-27-10-4-6-12-34(27)39-36(29)19-24)33(21-31(26)23-8-2-1-3-9-23)25-15-17-30-28-11-5-7-13-35(28)40-37(30)20-25/h1-21H
InChIKeyBHHMXHULSHIHAE-UHFFFAOYSA-N
MW511.58 g/mol
LogP10.36
Rot. Bonds3

About 4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile

4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile (PubChem CID 146355357) has the molecular formula C37H21NO2 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile.

Molecular Properties

Compound Name4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile
PubChem CID146355357
Molecular FormulaC37H21NO2
Molecular Weight511.58 g/mol
Exact Mass511.16
IUPAC Name4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)oc2ccccc23)c(-c2ccc3c(c2)oc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C37H21NO2/c38-22-26-18-32(24-14-16-29-27-10-4-6-12-34(27)39-36(29)19-24)33(21-31(26)23-8-2-1-3-9-23)25-15-17-30-28-11-5-7-13-35(28)40-37(30)20-25/h1-21H
InChIKeyBHHMXHULSHIHAE-UHFFFAOYSA-N
XLogP10.36
TPSA50.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzofuran-3-yl-5-dibenzofuran-4-yl-2-phenylbenzonitrile
CID 146354609
4-chloro-2-dibenzofuran-3-yl-6-(4-phenylphenyl)benzonitrile
CID 176994569
2,3-diphenyldibenzofuran
CID 12699263
4-[3,5-di(dibenzofuran-3-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146354641
4-[4-[12-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]chrysen-6-yl]naphthalen-1-yl]benzonitrile
CID 167057147
4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354952
2-[3-(3-dibenzofuran-3-yl-5-dibenzofuran-4-ylphenyl)phenyl]benzonitrile
CID 146355280
3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 118671052
2-(3-dibenzofuran-2-yl-5-dibenzofuran-3-ylphenyl)benzonitrile
CID 146354655
2,5-di(dibenzofuran-2-yl)-3-phenylbenzene-1,4-dicarbonitrile
CID 146353866
2-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-4-phenylbenzonitrile
CID 146355593
2-dibenzofuran-3-yl-4-phenyl-6-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-1,3,5-triazine
CID 138691606

Frequently Asked Questions

What is the IUPAC name of 4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile?
The IUPAC name of 4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile (CID 146355357) is 4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile.
What is the SMILES notation for 4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile?
The canonical SMILES for 4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile is N#Cc1cc(-c2ccc3c(c2)oc2ccccc23)c(-c2ccc3c(c2)oc2ccccc23)cc1-c1ccccc1.
What is the InChIKey of 4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile?
The InChIKey is BHHMXHULSHIHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NO2/c38-22-26-18-32(24-14-16-29-27-10-4-6-12-34(27)39-36(29)19-24)33(21-31(26)23-8-2-1-3-9-23)25-15-17-30-28-11-5-7-13-35(28)40-37(30)20-25/h1-21H.
What are the key properties of 4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile?
4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile has a molecular weight of 511.58 g/mol, XLogP of 10.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile is sourced from PubChem (CID 146355357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).