2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile

C35H28N4S2 — CID 137476824

IUPAC2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)sc1cc(C(C#N)=C(C#N)C#N)sc12
InChIInChI=1S/C35H28N4S2/c1-34(2,3)21-7-11-28-25(13-21)26-14-22(35(4,5)6)8-12-29(26)39(28)23-9-10-24-30(15-23)40-32-16-31(41-33(24)32)27(19-38)20(17-36)18-37/h7-16H,1-6H3
InChIKeyJOHSIKOIGHBTNH-UHFFFAOYSA-N
MW568.77 g/mol
LogP10.13
Rot. Bonds2

About 2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile

2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 137476824) has the molecular formula C35H28N4S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is 2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile
PubChem CID137476824
Molecular FormulaC35H28N4S2
Molecular Weight568.77 g/mol
Exact Mass568.18
IUPAC Name2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)sc1cc(C(C#N)=C(C#N)C#N)sc12
InChIInChI=1S/C35H28N4S2/c1-34(2,3)21-7-11-28-25(13-21)26-14-22(35(4,5)6)8-12-29(26)39(28)23-9-10-24-30(15-23)40-32-16-31(41-33(24)32)27(19-38)20(17-36)18-37/h7-16H,1-6H3
InChIKeyJOHSIKOIGHBTNH-UHFFFAOYSA-N
XLogP10.13
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile (CID 137476824) is 2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)sc1cc(C(C#N)=C(C#N)C#N)sc12.
What is the InChIKey of 2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is JOHSIKOIGHBTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4S2/c1-34(2,3)21-7-11-28-25(13-21)26-14-22(35(4,5)6)8-12-29(26)39(28)23-9-10-24-30(15-23)40-32-16-31(41-33(24)32)27(19-38)20(17-36)18-37/h7-16H,1-6H3.
What are the key properties of 2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile?
2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 568.77 g/mol, XLogP of 10.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 137476824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).