5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde

C61H80OS2 — CID 175535854

IUPAC5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde
SMILESCCCCCCCCc1c(CCCCCCCC)c(-c2ccc(C=O)s2)c(CCCCCCCC)c2c1-c1c(CCCCCCCC)c3c(cc1=C2)-c1ccc(-c2cccs2)cc1C=3
InChIInChI=1S/C61H80OS2/c1-5-9-13-17-21-25-30-50-51(31-26-22-18-14-10-6-2)61-56(53(33-28-24-20-16-12-8-4)60(50)58-38-36-48(44-62)64-58)43-47-42-54-49-37-35-45(57-34-29-39-63-57)40-46(49)41-55(54)52(59(47)61)32-27-23-19-15-11-7-3/h29,34-44H,5-28,30-33H2,1-4H3
InChIKeyGKNBXYRJGNQVSI-UHFFFAOYSA-N
MW893.44 g/mol
LogP18.19
Rot. Bonds31

About 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde

5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde (PubChem CID 175535854) has the molecular formula C61H80OS2 and a molecular weight of 893.44 g/mol. Its IUPAC name is 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde
PubChem CID175535854
Molecular FormulaC61H80OS2
Molecular Weight893.44 g/mol
Exact Mass892.57
IUPAC Name5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde
SMILESCCCCCCCCc1c(CCCCCCCC)c(-c2ccc(C=O)s2)c(CCCCCCCC)c2c1-c1c(CCCCCCCC)c3c(cc1=C2)-c1ccc(-c2cccs2)cc1C=3
InChIInChI=1S/C61H80OS2/c1-5-9-13-17-21-25-30-50-51(31-26-22-18-14-10-6-2)61-56(53(33-28-24-20-16-12-8-4)60(50)58-38-36-48(44-62)64-58)43-47-42-54-49-37-35-45(57-34-29-39-63-57)40-46(49)41-55(54)52(59(47)61)32-27-23-19-15-11-7-3/h29,34-44H,5-28,30-33H2,1-4H3
InChIKeyGKNBXYRJGNQVSI-UHFFFAOYSA-N
XLogP18.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.44
LogP ≤ 518.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-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

5-(2-ethyl-4-thiophen-2-ylphenyl)thiophene-2-carbaldehyde
CID 141257882
5-(2,6-diethyl-4-thiophen-2-ylphenyl)thiophene-2-carbaldehyde
CID 141257761
deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane
CID 158053799
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88955319
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
5-[4-(N-(4-thiophen-2-ylphenyl)anilino)phenyl]thiophene-2-carbaldehyde
CID 72702102
2-[9,9,18,18,27,27-hexahexyl-15,24-bis[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 46702753
2,12-dihexyl-7,17-bis(5-thiophen-2-ylthiophen-2-yl)-6,16-dithia-4,10,14,20-tetrazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
CID 59467686
5-(3-fluoro-4-methylphenyl)thiophene-2-carbaldehyde
CID 43153934
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde (CID 175535854) is 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde is CCCCCCCCc1c(CCCCCCCC)c(-c2ccc(C=O)s2)c(CCCCCCCC)c2c1-c1c(CCCCCCCC)c3c(cc1=C2)-c1ccc(-c2cccs2)cc1C=3.
What is the InChIKey of 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde?
The InChIKey is GKNBXYRJGNQVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H80OS2/c1-5-9-13-17-21-25-30-50-51(31-26-22-18-14-10-6-2)61-56(53(33-28-24-20-16-12-8-4)60(50)58-38-36-48(44-62)64-58)43-47-42-54-49-37-35-45(57-34-29-39-63-57)40-46(49)41-55(54)52(59(47)61)32-27-23-19-15-11-7-3/h29,34-44H,5-28,30-33H2,1-4H3.
What are the key properties of 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde?
5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde has a molecular weight of 893.44 g/mol, XLogP of 18.19, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 175535854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).