9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole

C41H32N2S2 — CID 90164787

IUPAC9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole
SMILESC#CC#CC#CC#Cc1cc(-c2ccc3c(c2)c2ccccc2n3CC)sc1-c1cc(CCCCCC)c(-c2ccncc2)s1
InChIInChI=1S/C41H32N2S2/c1-4-7-9-11-12-14-18-33-28-38(31-21-22-37-35(27-31)34-19-15-16-20-36(34)43(37)6-3)44-41(33)39-29-32(17-13-10-8-5-2)40(45-39)30-23-25-42-26-24-30/h1,15-16,19-29H,5-6,8,10,13,17H2,2-3H3
InChIKeyMLCJQBMRKPSSTO-UHFFFAOYSA-N
MW616.86 g/mol
LogP10.45
Rot. Bonds9

About 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole

9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole (PubChem CID 90164787) has the molecular formula C41H32N2S2 and a molecular weight of 616.86 g/mol. Its IUPAC name is 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole
PubChem CID90164787
Molecular FormulaC41H32N2S2
Molecular Weight616.86 g/mol
Exact Mass616.20
IUPAC Name9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole
SMILESC#CC#CC#CC#Cc1cc(-c2ccc3c(c2)c2ccccc2n3CC)sc1-c1cc(CCCCCC)c(-c2ccncc2)s1
InChIInChI=1S/C41H32N2S2/c1-4-7-9-11-12-14-18-33-28-38(31-21-22-37-35(27-31)34-19-15-16-20-36(34)43(37)6-3)44-41(33)39-29-32(17-13-10-8-5-2)40(45-39)30-23-25-42-26-24-30/h1,15-16,19-29H,5-6,8,10,13,17H2,2-3H3
InChIKeyMLCJQBMRKPSSTO-UHFFFAOYSA-N
XLogP10.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.86
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole?
The IUPAC name of 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole (CID 90164787) is 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole.
What is the SMILES notation for 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole?
The canonical SMILES for 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole is C#CC#CC#CC#Cc1cc(-c2ccc3c(c2)c2ccccc2n3CC)sc1-c1cc(CCCCCC)c(-c2ccncc2)s1.
What is the InChIKey of 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole?
The InChIKey is MLCJQBMRKPSSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2S2/c1-4-7-9-11-12-14-18-33-28-38(31-21-22-37-35(27-31)34-19-15-16-20-36(34)43(37)6-3)44-41(33)39-29-32(17-13-10-8-5-2)40(45-39)30-23-25-42-26-24-30/h1,15-16,19-29H,5-6,8,10,13,17H2,2-3H3.
What are the key properties of 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole?
9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole has a molecular weight of 616.86 g/mol, XLogP of 10.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole is sourced from PubChem (CID 90164787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).