5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid

C40H34N2O6S2 — CID 161295349

IUPAC5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(/C=C(\C#N)C(=O)CCCCCCOc5cc(C(=O)O)cc(C(=O)O)c5)s4)s3)ccc21
InChIInChI=1S/C40H34N2O6S2/c1-2-42-33-10-7-6-9-31(33)32-23-25(12-14-34(32)42)36-16-17-38(50-36)37-15-13-30(49-37)22-28(24-41)35(43)11-5-3-4-8-18-48-29-20-26(39(44)45)19-27(21-29)40(46)47/h6-7,9-10,12-17,19-23H,2-5,8,11,18H2,1H3,(H,44,45)(H,46,47)/b28-22+
InChIKeyBFGYKCODVFWXJB-XAYXJRQQSA-N
MW702.85 g/mol
LogP10.17
Rot. Bonds15

About 5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid

5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid (PubChem CID 161295349) has the molecular formula C40H34N2O6S2 and a molecular weight of 702.85 g/mol. Its IUPAC name is 5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid
PubChem CID161295349
Molecular FormulaC40H34N2O6S2
Molecular Weight702.85 g/mol
Exact Mass702.19
IUPAC Name5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid
SMILESCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(/C=C(\C#N)C(=O)CCCCCCOc5cc(C(=O)O)cc(C(=O)O)c5)s4)s3)ccc21
InChIInChI=1S/C40H34N2O6S2/c1-2-42-33-10-7-6-9-31(33)32-23-25(12-14-34(32)42)36-16-17-38(50-36)37-15-13-30(49-37)22-28(24-41)35(43)11-5-3-4-8-18-48-29-20-26(39(44)45)19-27(21-29)40(46)47/h6-7,9-10,12-17,19-23H,2-5,8,11,18H2,1H3,(H,44,45)(H,46,47)/b28-22+
InChIKeyBFGYKCODVFWXJB-XAYXJRQQSA-N
XLogP10.17
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide
CID 123567436
(Z)-3-[5-[4-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]-1-hexyl-2-(9-hexylcarbazol-3-yl)imidazol-4-yl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838910
(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid
CID 177416596
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
9-ethyl-3-(5-thiophen-2-ylthiophen-2-yl)carbazole
CID 59403674
9-ethylcarbazole-3-carboxylic acid
CID 4912869
2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 91459206
(E)-9-cyano-10-[5-[10-(dinaphthalen-2-ylamino)anthracen-9-yl]thiophen-2-yl]-8-oxodec-9-enoic acid
CID 158694625
(E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 160615406
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061
(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 122218801
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid (CID 161295349) is 5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid is CCn1c2ccccc2c2cc(-c3ccc(-c4ccc(/C=C(\C#N)C(=O)CCCCCCOc5cc(C(=O)O)cc(C(=O)O)c5)s4)s3)ccc21.
What is the InChIKey of 5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is BFGYKCODVFWXJB-XAYXJRQQSA-N. The full InChI is InChI=1S/C40H34N2O6S2/c1-2-42-33-10-7-6-9-31(33)32-23-25(12-14-34(32)42)36-16-17-38(50-36)37-15-13-30(49-37)22-28(24-41)35(43)11-5-3-4-8-18-48-29-20-26(39(44)45)19-27(21-29)40(46)47/h6-7,9-10,12-17,19-23H,2-5,8,11,18H2,1H3,(H,44,45)(H,46,47)/b28-22+.
What are the key properties of 5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid?
5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 702.85 g/mol, XLogP of 10.17, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 161295349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).