3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile

C37H21NOS — CID 146355638

IUPAC3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile
SMILESN#Cc1c(-c2cccc3sc4ccccc4c23)ccc(-c2cccc3oc4ccccc4c23)c1-c1ccccc1
InChIInChI=1S/C37H21NOS/c38-22-30-24(25-15-9-19-34-37(25)29-13-5-7-18-33(29)40-34)20-21-27(35(30)23-10-2-1-3-11-23)26-14-8-17-32-36(26)28-12-4-6-16-31(28)39-32/h1-21H
InChIKeyUPIFYTJFHJLQHQ-UHFFFAOYSA-N
MW527.65 g/mol
LogP10.83
Rot. Bonds3

About 3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile

3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile (PubChem CID 146355638) has the molecular formula C37H21NOS and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile.

Molecular Properties

Compound Name3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile
PubChem CID146355638
Molecular FormulaC37H21NOS
Molecular Weight527.65 g/mol
Exact Mass527.13
IUPAC Name3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile
SMILESN#Cc1c(-c2cccc3sc4ccccc4c23)ccc(-c2cccc3oc4ccccc4c23)c1-c1ccccc1
InChIInChI=1S/C37H21NOS/c38-22-30-24(25-15-9-19-34-37(25)29-13-5-7-18-33(29)40-34)20-21-27(35(30)23-10-2-1-3-11-23)26-14-8-17-32-36(26)28-12-4-6-16-31(28)39-32/h1-21H
InChIKeyUPIFYTJFHJLQHQ-UHFFFAOYSA-N
XLogP10.83
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-di(dibenzofuran-1-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354460
2-(4-cyanophenyl)-6-dibenzofuran-1-yl-4-dibenzothiophen-1-ylbenzonitrile
CID 146355606
3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
CID 146354066
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
2-dibenzofuran-2-yl-4-(2-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166743290
2-(5-dibenzofuran-2-yl-2-dibenzothiophen-1-ylphenyl)benzonitrile
CID 146355647
2,6-di(dibenzothiophen-1-yl)-3,4,5-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 139442062
4-dibenzofuran-3-yl-6-dibenzothiophen-2-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354952
2-dibenzofuran-1-yl-1-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 134164781
N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-[4-(4-phenyldibenzofuran-1-yl)phenyl]aniline
CID 164835646
3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 155377143
2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile
CID 146354938

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile?
The IUPAC name of 3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile (CID 146355638) is 3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile.
What is the SMILES notation for 3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile?
The canonical SMILES for 3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile is N#Cc1c(-c2cccc3sc4ccccc4c23)ccc(-c2cccc3oc4ccccc4c23)c1-c1ccccc1.
What is the InChIKey of 3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile?
The InChIKey is UPIFYTJFHJLQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NOS/c38-22-30-24(25-15-9-19-34-37(25)29-13-5-7-18-33(29)40-34)20-21-27(35(30)23-10-2-1-3-11-23)26-14-8-17-32-36(26)28-12-4-6-16-31(28)39-32/h1-21H.
What are the key properties of 3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile?
3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile has a molecular weight of 527.65 g/mol, XLogP of 10.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-2-phenylbenzonitrile is sourced from PubChem (CID 146355638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).