2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid

C39H30N2O2S3 — CID 71290986

IUPAC2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C/C6=Nc7ccc(C(=O)O)cc7C6(C)C)s5)s4)s3)ccc21
InChIInChI=1S/C39H30N2O2S3/c1-4-41-30-8-6-5-7-26(30)27-21-23(10-14-31(27)41)32-16-17-35(45-32)36-19-18-34(46-36)33-15-11-25(44-33)12-20-37-39(2,3)28-22-24(38(42)43)9-13-29(28)40-37/h5-22H,4H2,1-3H3,(H,42,43)/b20-12+
InChIKeyJARFGOGOFJXOBI-UDWIEESQSA-N
MW654.88 g/mol
LogP11.78
Rot. Bonds7

About 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid

2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid (PubChem CID 71290986) has the molecular formula C39H30N2O2S3 and a molecular weight of 654.88 g/mol. Its IUPAC name is 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid
PubChem CID71290986
Molecular FormulaC39H30N2O2S3
Molecular Weight654.88 g/mol
Exact Mass654.15
IUPAC Name2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C/C6=Nc7ccc(C(=O)O)cc7C6(C)C)s5)s4)s3)ccc21
InChIInChI=1S/C39H30N2O2S3/c1-4-41-30-8-6-5-7-26(30)27-21-23(10-14-31(27)41)32-16-17-35(45-32)36-19-18-34(46-36)33-15-11-25(44-33)12-20-37-39(2,3)28-22-24(38(42)43)9-13-29(28)40-37/h5-22H,4H2,1-3H3,(H,42,43)/b20-12+
InChIKeyJARFGOGOFJXOBI-UDWIEESQSA-N
XLogP11.78
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid (CID 71290986) is 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid is CCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C/C6=Nc7ccc(C(=O)O)cc7C6(C)C)s5)s4)s3)ccc21.
What is the InChIKey of 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid?
The InChIKey is JARFGOGOFJXOBI-UDWIEESQSA-N. The full InChI is InChI=1S/C39H30N2O2S3/c1-4-41-30-8-6-5-7-26(30)27-21-23(10-14-31(27)41)32-16-17-35(45-32)36-19-18-34(46-36)33-15-11-25(44-33)12-20-37-39(2,3)28-22-24(38(42)43)9-13-29(28)40-37/h5-22H,4H2,1-3H3,(H,42,43)/b20-12+.
What are the key properties of 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid?
2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid has a molecular weight of 654.88 g/mol, XLogP of 11.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 71290986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).