2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile

C42H22N2S — CID 171468675

IUPAC2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2-c2ccc(-c3ccc4c(c3)sc3cc(-c5c6ccccc6cc6ccccc56)ccc34)cc21
InChIInChI=1S/C42H22N2S/c43-23-30(24-44)42-37-12-6-5-11-33(37)34-16-13-25(20-38(34)42)26-14-17-35-36-18-15-29(22-40(36)45-39(35)21-26)41-31-9-3-1-7-27(31)19-28-8-2-4-10-32(28)41/h1-22H
InChIKeyYPJLUTIYEOPLDK-UHFFFAOYSA-N
MW586.72 g/mol
LogP11.52
Rot. Bonds2

About 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile

2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile (PubChem CID 171468675) has the molecular formula C42H22N2S and a molecular weight of 586.72 g/mol. Its IUPAC name is 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile
PubChem CID171468675
Molecular FormulaC42H22N2S
Molecular Weight586.72 g/mol
Exact Mass586.15
IUPAC Name2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2-c2ccc(-c3ccc4c(c3)sc3cc(-c5c6ccccc6cc6ccccc56)ccc34)cc21
InChIInChI=1S/C42H22N2S/c43-23-30(24-44)42-37-12-6-5-11-33(37)34-16-13-25(20-38(34)42)26-14-17-35-36-18-15-29(22-40(36)45-39(35)21-26)41-31-9-3-1-7-27(31)19-28-8-2-4-10-32(28)41/h1-22H
InChIKeyYPJLUTIYEOPLDK-UHFFFAOYSA-N
XLogP11.52
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoreno[4,3-b][1]benzothiol-7-ylidenepropanedinitrile
CID 142501720
3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene
CID 146350658
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
CID 122425788
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
3-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503674
7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122426841
19-[4-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190833
7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122426281
7-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122427294
19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxa-22-thiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130190567
3-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzothiole
CID 118503677
3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;3-(10-phenylanthracen-9-yl)dibenzothiophene;3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene;3-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 158571909

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile (CID 171468675) is 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2ccccc2-c2ccc(-c3ccc4c(c3)sc3cc(-c5c6ccccc6cc6ccccc56)ccc34)cc21.
What is the InChIKey of 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile?
The InChIKey is YPJLUTIYEOPLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N2S/c43-23-30(24-44)42-37-12-6-5-11-33(37)34-16-13-25(20-38(34)42)26-14-17-35-36-18-15-29(22-40(36)45-39(35)21-26)41-31-9-3-1-7-27(31)19-28-8-2-4-10-32(28)41/h1-22H.
What are the key properties of 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile?
2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile has a molecular weight of 586.72 g/mol, XLogP of 11.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-anthracen-9-yldibenzothiophen-3-yl)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 171468675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).