(E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C61H64N2O2S3 — CID 102104590

IUPAC(E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)s4)s3)ccc2-c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc21
InChIInChI=1S/C61H64N2O2S3/c1-9-11-13-15-31-61(32-16-14-12-10-2)49-34-39(53-27-28-56(67-53)57-30-29-55(68-57)54-26-21-44(66-54)33-40(38-62)58(64)65)17-22-45(49)46-23-20-43(37-50(46)61)63-51-24-18-41(59(3,4)5)35-47(51)48-36-42(60(6,7)8)19-25-52(48)63/h17-30,33-37H,9-16,31-32H2,1-8H3,(H,64,65)/b40-33+
InChIKeyPHGXTLBVJBZKRF-BZDUDJNJSA-N
MW953.40 g/mol
LogP18.76
Rot. Bonds16

About (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102104590) has the molecular formula C61H64N2O2S3 and a molecular weight of 953.40 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102104590
Molecular FormulaC61H64N2O2S3
Molecular Weight953.40 g/mol
Exact Mass952.41
IUPAC Name(E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)s4)s3)ccc2-c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc21
InChIInChI=1S/C61H64N2O2S3/c1-9-11-13-15-31-61(32-16-14-12-10-2)49-34-39(53-27-28-56(67-53)57-30-29-55(68-57)54-26-21-44(66-54)33-40(38-62)58(64)65)17-22-45(49)46-23-20-43(37-50(46)61)63-51-24-18-41(59(3,4)5)35-47(51)48-36-42(60(6,7)8)19-25-52(48)63/h17-30,33-37H,9-16,31-32H2,1-8H3,(H,64,65)/b40-33+
InChIKeyPHGXTLBVJBZKRF-BZDUDJNJSA-N
XLogP18.76
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.40
LogP ≤ 518.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
CID 102429955
9-[7-[4,6-bis[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]-1,3,5-triazin-2-yl]-9,9-dihexylfluoren-2-yl]-3,6-ditert-butylcarbazole
CID 132570017
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
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 70988880
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
(E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid
CID 71044216
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 102104590) is (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)s4)s3)ccc2-c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc21.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is PHGXTLBVJBZKRF-BZDUDJNJSA-N. The full InChI is InChI=1S/C61H64N2O2S3/c1-9-11-13-15-31-61(32-16-14-12-10-2)49-34-39(53-27-28-56(67-53)57-30-29-55(68-57)54-26-21-44(66-54)33-40(38-62)58(64)65)17-22-45(49)46-23-20-43(37-50(46)61)63-51-24-18-41(59(3,4)5)35-47(51)48-36-42(60(6,7)8)19-25-52(48)63/h17-30,33-37H,9-16,31-32H2,1-8H3,(H,64,65)/b40-33+.
What are the key properties of (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 953.40 g/mol, XLogP of 18.76, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102104590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).