(E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C41H30N2O2S2 — CID 89435820

IUPAC(E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1(C)c2ccccc2-c2ccc(N3c4ccc(-c5ccc(-c6ccc(/C=C(\C#N)C(=O)O)s6)s5)cc4CC3c3ccccc3)cc21
InChIInChI=1S/C41H30N2O2S2/c1-41(2)33-11-7-6-10-31(33)32-15-13-29(23-34(32)41)43-35-16-12-26(20-27(35)22-36(43)25-8-4-3-5-9-25)37-18-19-39(47-37)38-17-14-30(46-38)21-28(24-42)40(44)45/h3-21,23,36H,22H2,1-2H3,(H,44,45)/b28-21+
InChIKeyZOHLLCJVDYWWPY-SGWCAAJKSA-N
MW646.84 g/mol
LogP10.88
Rot. Bonds6

About (E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 89435820) has the molecular formula C41H30N2O2S2 and a molecular weight of 646.84 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID89435820
Molecular FormulaC41H30N2O2S2
Molecular Weight646.84 g/mol
Exact Mass646.17
IUPAC Name(E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1(C)c2ccccc2-c2ccc(N3c4ccc(-c5ccc(-c6ccc(/C=C(\C#N)C(=O)O)s6)s5)cc4CC3c3ccccc3)cc21
InChIInChI=1S/C41H30N2O2S2/c1-41(2)33-11-7-6-10-31(33)32-15-13-29(23-34(32)41)43-35-16-12-26(20-27(35)22-36(43)25-8-4-3-5-9-25)37-18-19-39(47-37)38-17-14-30(46-38)21-28(24-42)40(44)45/h3-21,23,36H,22H2,1-2H3,(H,44,45)/b28-21+
InChIKeyZOHLLCJVDYWWPY-SGWCAAJKSA-N
XLogP10.88
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 89435820) is (E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is CC1(C)c2ccccc2-c2ccc(N3c4ccc(-c5ccc(-c6ccc(/C=C(\C#N)C(=O)O)s6)s5)cc4CC3c3ccccc3)cc21.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZOHLLCJVDYWWPY-SGWCAAJKSA-N. The full InChI is InChI=1S/C41H30N2O2S2/c1-41(2)33-11-7-6-10-31(33)32-15-13-29(23-34(32)41)43-35-16-12-26(20-27(35)22-36(43)25-8-4-3-5-9-25)37-18-19-39(47-37)38-17-14-30(46-38)21-28(24-42)40(44)45/h3-21,23,36H,22H2,1-2H3,(H,44,45)/b28-21+.
What are the key properties of (E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 646.84 g/mol, XLogP of 10.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-2,3-dihydroindol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 89435820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).