2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile

C40H18N4O2S — CID 167017394

IUPAC2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2c(c1)oc1cc(-c3cc(-c4ccc5c(c4)oc4cc(C#N)ccc45)cc(-c4nc5ccc(C#N)cc5s4)c3)ccc12
InChIInChI=1S/C40H18N4O2S/c41-19-22-1-6-30-32-8-4-25(17-37(32)45-35(30)11-22)27-14-28(16-29(15-27)40-44-34-10-3-24(21-43)13-39(34)47-40)26-5-9-33-31-7-2-23(20-42)12-36(31)46-38(33)18-26/h1-18H
InChIKeyCJWSRDGTPWLHDK-UHFFFAOYSA-N
MW618.68 g/mol
LogP10.71
Rot. Bonds3

About 2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile

2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile (PubChem CID 167017394) has the molecular formula C40H18N4O2S and a molecular weight of 618.68 g/mol. Its IUPAC name is 2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
PubChem CID167017394
Molecular FormulaC40H18N4O2S
Molecular Weight618.68 g/mol
Exact Mass618.12
IUPAC Name2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2c(c1)oc1cc(-c3cc(-c4ccc5c(c4)oc4cc(C#N)ccc45)cc(-c4nc5ccc(C#N)cc5s4)c3)ccc12
InChIInChI=1S/C40H18N4O2S/c41-19-22-1-6-30-32-8-4-25(17-37(32)45-35(30)11-22)27-14-28(16-29(15-27)40-44-34-10-3-24(21-43)13-39(34)47-40)26-5-9-33-31-7-2-23(20-42)12-36(31)46-38(33)18-26/h1-18H
InChIKeyCJWSRDGTPWLHDK-UHFFFAOYSA-N
XLogP10.71
TPSA110.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017283
5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 167017044
7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 174001758
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
7-[3-(4-cyanophenyl)-5-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 176994445
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 139522762
2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017581
2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017151
7-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 138736824
2-[3-[7-[3,5-bis(2,4,6-tricyanophenyl)phenyl]dibenzofuran-3-yl]-5-(2,4,6-tricyanophenyl)phenyl]benzene-1,3,5-tricarbonitrile
CID 135252734

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile (CID 167017394) is 2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile is N#Cc1ccc2c(c1)oc1cc(-c3cc(-c4ccc5c(c4)oc4cc(C#N)ccc45)cc(-c4nc5ccc(C#N)cc5s4)c3)ccc12.
What is the InChIKey of 2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The InChIKey is CJWSRDGTPWLHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18N4O2S/c41-19-22-1-6-30-32-8-4-25(17-37(32)45-35(30)11-22)27-14-28(16-29(15-27)40-44-34-10-3-24(21-43)13-39(34)47-40)26-5-9-33-31-7-2-23(20-42)12-36(31)46-38(33)18-26/h1-18H.
What are the key properties of 2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile?
2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 618.68 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 167017394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).