2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile

C29H16FN5S3 — CID 90357203

IUPAC2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
SMILESCCCn1c2cc(-c3ccc(C=C(C#N)C#N)s3)sc2c2sc(-c3ccc(C=C(C#N)C#N)cc3F)cc21
InChIInChI=1S/C29H16FN5S3/c1-2-7-35-23-11-26(21-5-3-17(10-22(21)30)8-18(13-31)14-32)37-28(23)29-24(35)12-27(38-29)25-6-4-20(36-25)9-19(15-33)16-34/h3-6,8-12H,2,7H2,1H3
InChIKeyCGWBOHZFXDQQGF-UHFFFAOYSA-N
MW549.68 g/mol
LogP8.72
Rot. Bonds6

About 2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile

2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile (PubChem CID 90357203) has the molecular formula C29H16FN5S3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
PubChem CID90357203
Molecular FormulaC29H16FN5S3
Molecular Weight549.68 g/mol
Exact Mass549.06
IUPAC Name2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
SMILESCCCn1c2cc(-c3ccc(C=C(C#N)C#N)s3)sc2c2sc(-c3ccc(C=C(C#N)C#N)cc3F)cc21
InChIInChI=1S/C29H16FN5S3/c1-2-7-35-23-11-26(21-5-3-17(10-22(21)30)8-18(13-31)14-32)37-28(23)29-24(35)12-27(38-29)25-6-4-20(36-25)9-19(15-33)16-34/h3-6,8-12H,2,7H2,1H3
InChIKeyCGWBOHZFXDQQGF-UHFFFAOYSA-N
XLogP8.72
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile (CID 90357203) is 2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile is CCCn1c2cc(-c3ccc(C=C(C#N)C#N)s3)sc2c2sc(-c3ccc(C=C(C#N)C#N)cc3F)cc21.
What is the InChIKey of 2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile?
The InChIKey is CGWBOHZFXDQQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16FN5S3/c1-2-7-35-23-11-26(21-5-3-17(10-22(21)30)8-18(13-31)14-32)37-28(23)29-24(35)12-27(38-29)25-6-4-20(36-25)9-19(15-33)16-34/h3-6,8-12H,2,7H2,1H3.
What are the key properties of 2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile?
2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile has a molecular weight of 549.68 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[10-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile is sourced from PubChem (CID 90357203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).