3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile

C38H21N3OS — CID 126596638

IUPAC3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile
SMILES[H]/N=C/c1ccc2oc3ccc(-c4ccc(C#N)cc4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3c2c1
InChIInChI=1S/C38H21N3OS/c39-20-22-10-15-34-29(17-22)30-19-24(11-16-35(30)42-34)25-12-9-23(21-40)18-33(25)41-31-7-3-1-6-28(31)37-32(41)14-13-27-26-5-2-4-8-36(26)43-38(27)37/h1-20,39H/b39-20+
InChIKeyBMOYNFCEQNIXNJ-JOXMEQDKSA-N
MW567.67 g/mol
LogP10.59
Rot. Bonds3

About 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile

3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile (PubChem CID 126596638) has the molecular formula C38H21N3OS and a molecular weight of 567.67 g/mol. Its IUPAC name is 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile.

Molecular Properties

Compound Name3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile
PubChem CID126596638
Molecular FormulaC38H21N3OS
Molecular Weight567.67 g/mol
Exact Mass567.14
IUPAC Name3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile
SMILES[H]/N=C/c1ccc2oc3ccc(-c4ccc(C#N)cc4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3c2c1
InChIInChI=1S/C38H21N3OS/c39-20-22-10-15-34-29(17-22)30-19-24(11-16-35(30)42-34)25-12-9-23(21-40)18-33(25)41-31-7-3-1-6-28(31)37-32(41)14-13-27-26-5-2-4-8-36(26)43-38(27)37/h1-20,39H/b39-20+
InChIKeyBMOYNFCEQNIXNJ-JOXMEQDKSA-N
XLogP10.59
TPSA65.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
8-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-cyanophenyl]dibenzofuran-2-carbonitrile
CID 126577735
9-(8-dibenzothiophen-4-yldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 147349483
4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 129300380
5-(2-cyano-6-dibenzofuran-2-ylphenyl)-[1]benzothiolo[3,2-c]carbazole-11-carbonitrile;5-(3-cyano-2-dibenzofuran-2-ylphenyl)-[1]benzothiolo[3,2-c]carbazole-11-carbonitrile;5-(4-cyano-2-dibenzofuran-2-ylphenyl)-[1]benzothiolo[3,2-c]carbazole-11-carbonitrile;5-(5-cyano-2-dibenzofuran-2-ylphenyl)-[1]benzothiolo[3,2-c]carbazole-11-carbonitrile
CID 159168684
8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile
CID 166988979
3-carbazol-9-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 126577540
2-[8-(2-carbazol-9-ylphenyl)dibenzothiophen-2-yl]benzonitrile;9-(2-dibenzofuran-2-ylphenyl)carbazole-4-carbonitrile;9-(2-dibenzothiophen-2-ylphenyl)carbazole-1-carbonitrile;9-(2-dibenzothiophen-2-ylphenyl)carbazole-2-carbonitrile;9-(2-dibenzothiophen-2-ylphenyl)carbazole-4-carbonitrile
CID 159772841
9-(9-dibenzofuran-2-yl-6-phenyldibenzothiophen-4-yl)carbazole-2-carbonitrile
CID 147486433
9-(9-dibenzofuran-2-yldibenzofuran-4-yl)carbazole-2-carbonitrile
CID 149138143
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile
CID 129300030
5-(7-dibenzofuran-2-yldibenzothiophen-3-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170286844

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile?
The IUPAC name of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile (CID 126596638) is 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile.
What is the SMILES notation for 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile?
The canonical SMILES for 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile is [H]/N=C/c1ccc2oc3ccc(-c4ccc(C#N)cc4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3c2c1.
What is the InChIKey of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile?
The InChIKey is BMOYNFCEQNIXNJ-JOXMEQDKSA-N. The full InChI is InChI=1S/C38H21N3OS/c39-20-22-10-15-34-29(17-22)30-19-24(11-16-35(30)42-34)25-12-9-23(21-40)18-33(25)41-31-7-3-1-6-28(31)37-32(41)14-13-27-26-5-2-4-8-36(26)43-38(27)37/h1-20,39H/b39-20+.
What are the key properties of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile?
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile has a molecular weight of 567.67 g/mol, XLogP of 10.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile is sourced from PubChem (CID 126596638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).