5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde

C39H46O2S2 — CID 90059203

IUPAC5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=O)s3)ccc2-c2ccc(-c3ccc(C=O)s3)cc21
InChIInChI=1S/C39H46O2S2/c1-3-5-7-9-11-13-23-39(24-14-12-10-8-6-4-2)35-25-29(37-21-17-31(27-40)42-37)15-19-33(35)34-20-16-30(26-36(34)39)38-22-18-32(28-41)43-38/h15-22,25-28H,3-14,23-24H2,1-2H3
InChIKeySOAROIDTFGCPSL-UHFFFAOYSA-N
MW610.93 g/mol
LogP12.54
Rot. Bonds18

About 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde

5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde (PubChem CID 90059203) has the molecular formula C39H46O2S2 and a molecular weight of 610.93 g/mol. Its IUPAC name is 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
PubChem CID90059203
Molecular FormulaC39H46O2S2
Molecular Weight610.93 g/mol
Exact Mass610.29
IUPAC Name5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=O)s3)ccc2-c2ccc(-c3ccc(C=O)s3)cc21
InChIInChI=1S/C39H46O2S2/c1-3-5-7-9-11-13-23-39(24-14-12-10-8-6-4-2)35-25-29(37-21-17-31(27-40)42-37)15-19-33(35)34-20-16-30(26-36(34)39)38-22-18-32(28-41)43-38/h15-22,25-28H,3-14,23-24H2,1-2H3
InChIKeySOAROIDTFGCPSL-UHFFFAOYSA-N
XLogP12.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059094
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
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-bromo-5-[5-[5-[7-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102154439
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871
(3Z)-1-methyl-3-[[5-[7-[5-[(Z)-(1-methyl-2,4-dioxopyrrolidin-3-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]pyrrolidine-2,4-dione
CID 90059162
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923
2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene
CID 137380526
2-[5-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-5-[7-[5-[5-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102526876

Frequently Asked Questions

What is the IUPAC name of 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde (CID 90059203) is 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C=O)s3)ccc2-c2ccc(-c3ccc(C=O)s3)cc21.
What is the InChIKey of 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde?
The InChIKey is SOAROIDTFGCPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O2S2/c1-3-5-7-9-11-13-23-39(24-14-12-10-8-6-4-2)35-25-29(37-21-17-31(27-40)42-37)15-19-33(35)34-20-16-30(26-36(34)39)38-22-18-32(28-41)43-38/h15-22,25-28H,3-14,23-24H2,1-2H3.
What are the key properties of 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde?
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde has a molecular weight of 610.93 g/mol, XLogP of 12.54, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 90059203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).