5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde

C42H53NO2S3 — CID 139262742

IUPAC5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde
SMILESCCCCCCc1cc(-c2ccc3c(c2)Sc2cc(-c4cc(CCCCCC)c(C=O)s4)ccc2N3CC(CC)CCCC)sc1C=O
InChIInChI=1S/C42H53NO2S3/c1-5-9-12-14-17-31-23-37(46-41(31)28-44)33-19-21-35-39(25-33)48-40-26-34(20-22-36(40)43(35)27-30(8-4)16-11-7-3)38-24-32(42(29-45)47-38)18-15-13-10-6-2/h19-26,28-30H,5-18,27H2,1-4H3
InChIKeyXBGYKJBZWINVFH-UHFFFAOYSA-N
MW700.09 g/mol
LogP13.83
Rot. Bonds20

About 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde

5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde (PubChem CID 139262742) has the molecular formula C42H53NO2S3 and a molecular weight of 700.09 g/mol. Its IUPAC name is 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde
PubChem CID139262742
Molecular FormulaC42H53NO2S3
Molecular Weight700.09 g/mol
Exact Mass699.32
IUPAC Name5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde
SMILESCCCCCCc1cc(-c2ccc3c(c2)Sc2cc(-c4cc(CCCCCC)c(C=O)s4)ccc2N3CC(CC)CCCC)sc1C=O
InChIInChI=1S/C42H53NO2S3/c1-5-9-12-14-17-31-23-37(46-41(31)28-44)33-19-21-35-39(25-33)48-40-26-34(20-22-36(40)43(35)27-30(8-4)16-11-7-3)38-24-32(42(29-45)47-38)18-15-13-10-6-2/h19-26,28-30H,5-18,27H2,1-4H3
InChIKeyXBGYKJBZWINVFH-UHFFFAOYSA-N
XLogP13.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.09
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-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

3,7-dibromo-10-(2-ethylhexyl)phenothiazine
CID 71356385
10-(2-ethylhexyl)-3-[3-[9-[10-(2-ethylhexyl)phenothiazin-3-yl]carbazol-3-yl]carbazol-9-yl]phenothiazine
CID 102406623
5-[4-(2-ethylhexyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
CID 170838393
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200
10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde
CID 132511357
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
(5Z)-5-[[7-[4,8-bis(2-ethylhexoxy)-2-[10-(2-ethylhexyl)-7-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxazin-3-yl]thieno[2,3-f][1]benzothiol-6-yl]-10-(2-ethylhexyl)phenoxazin-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 177431473
3-[3-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-5-(2-ethylhexyl)thieno[3,4-c]pyrrole-4,6-dione
CID 122222572
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(4-hexylphenyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406605
(3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
CID 102341320
2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
CID 141251586

Frequently Asked Questions

What is the IUPAC name of 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde?
The IUPAC name of 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde (CID 139262742) is 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde is CCCCCCc1cc(-c2ccc3c(c2)Sc2cc(-c4cc(CCCCCC)c(C=O)s4)ccc2N3CC(CC)CCCC)sc1C=O.
What is the InChIKey of 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde?
The InChIKey is XBGYKJBZWINVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53NO2S3/c1-5-9-12-14-17-31-23-37(46-41(31)28-44)33-19-21-35-39(25-33)48-40-26-34(20-22-36(40)43(35)27-30(8-4)16-11-7-3)38-24-32(42(29-45)47-38)18-15-13-10-6-2/h19-26,28-30H,5-18,27H2,1-4H3.
What are the key properties of 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde?
5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde has a molecular weight of 700.09 g/mol, XLogP of 13.83, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde is sourced from PubChem (CID 139262742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).