9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole

C66H85NOS4 — CID 59403671

IUPAC9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
SMILESCCCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4sc(-c5sc(-c6sc(-c7sccc7CCCCCC)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)ccc2n3CC)cc1
InChIInChI=1S/C66H85NOS4/c1-7-13-18-23-28-49-40-42-69-64(49)60-46-52(30-25-20-15-9-3)66(71-60)62-47-53(31-26-21-16-10-4)65(72-62)61-45-51(29-24-19-14-8-2)63(70-61)54-35-39-59-57(44-54)56-43-50(34-38-58(56)67(59)12-6)48-32-36-55(37-33-48)68-41-27-22-17-11-5/h32-40,42-47H,7-31,41H2,1-6H3
InChIKeyGGLSMZPUMLWTMI-UHFFFAOYSA-N
MW1036.68 g/mol
LogP22.85
Rot. Bonds32

About 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole

9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole (PubChem CID 59403671) has the molecular formula C66H85NOS4 and a molecular weight of 1036.68 g/mol. Its IUPAC name is 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
PubChem CID59403671
Molecular FormulaC66H85NOS4
Molecular Weight1036.68 g/mol
Exact Mass1035.55
IUPAC Name9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
SMILESCCCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4sc(-c5sc(-c6sc(-c7sccc7CCCCCC)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)ccc2n3CC)cc1
InChIInChI=1S/C66H85NOS4/c1-7-13-18-23-28-49-40-42-69-64(49)60-46-52(30-25-20-15-9-3)66(71-60)62-47-53(31-26-21-16-10-4)65(72-62)61-45-51(29-24-19-14-8-2)63(70-61)54-35-39-59-57(44-54)56-43-50(34-38-58(56)67(59)12-6)48-32-36-55(37-33-48)68-41-27-22-17-11-5/h32-40,42-47H,7-31,41H2,1-6H3
InChIKeyGGLSMZPUMLWTMI-UHFFFAOYSA-N
XLogP22.85
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.68
LogP ≤ 522.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?
The IUPAC name of 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole (CID 59403671) is 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole.
What is the SMILES notation for 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?
The canonical SMILES for 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole is CCCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4sc(-c5sc(-c6sc(-c7sccc7CCCCCC)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)ccc2n3CC)cc1.
What is the InChIKey of 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?
The InChIKey is GGLSMZPUMLWTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H85NOS4/c1-7-13-18-23-28-49-40-42-69-64(49)60-46-52(30-25-20-15-9-3)66(71-60)62-47-53(31-26-21-16-10-4)65(72-62)61-45-51(29-24-19-14-8-2)63(70-61)54-35-39-59-57(44-54)56-43-50(34-38-58(56)67(59)12-6)48-32-36-55(37-33-48)68-41-27-22-17-11-5/h32-40,42-47H,7-31,41H2,1-6H3.
What are the key properties of 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?
9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole has a molecular weight of 1036.68 g/mol, XLogP of 22.85, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole is sourced from PubChem (CID 59403671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).