10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

C17H20BrNOS2 — CID 171455014

IUPAC10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCCCCCCCCn1c2cc(Br)sc2c2sc(C=O)cc21
InChIInChI=1S/C17H20BrNOS2/c1-2-3-4-5-6-7-8-19-13-9-12(11-20)21-16(13)17-14(19)10-15(18)22-17/h9-11H,2-8H2,1H3
InChIKeyJRYYIXWFOKFENC-UHFFFAOYSA-N
MW398.39 g/mol
LogP6.85
Rot. Bonds8

About 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde

10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (PubChem CID 171455014) has the molecular formula C17H20BrNOS2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
PubChem CID171455014
Molecular FormulaC17H20BrNOS2
Molecular Weight398.39 g/mol
Exact Mass397.02
IUPAC Name10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
SMILESCCCCCCCCn1c2cc(Br)sc2c2sc(C=O)cc21
InChIInChI=1S/C17H20BrNOS2/c1-2-3-4-5-6-7-8-19-13-9-12(11-20)21-16(13)17-14(19)10-15(18)22-17/h9-11H,2-8H2,1H3
InChIKeyJRYYIXWFOKFENC-UHFFFAOYSA-N
XLogP6.85
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 56.85
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 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-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

4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 67400939
5-(4-pentadecylthieno[3,2-b]indol-2-yl)thiophene-2-carbaldehyde
CID 138454653
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 122234142
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
7-octyl-4,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 155887929
6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 133064952
10-bromo-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 155291442
3,17-bis(2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-6,14-dicarbaldehyde
CID 164834203
7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86084961
4-methoxy-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 176800594
2,7-dibromo-9-tetracontylcarbazole
CID 141357666

Frequently Asked Questions

What is the IUPAC name of 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The IUPAC name of 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde (CID 171455014) is 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde.
What is the SMILES notation for 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The canonical SMILES for 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is CCCCCCCCn1c2cc(Br)sc2c2sc(C=O)cc21.
What is the InChIKey of 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
The InChIKey is JRYYIXWFOKFENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS2/c1-2-3-4-5-6-7-8-19-13-9-12(11-20)21-16(13)17-14(19)10-15(18)22-17/h9-11H,2-8H2,1H3.
What are the key properties of 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde?
10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde has a molecular weight of 398.39 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde is sourced from PubChem (CID 171455014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).