5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde

C67H85NO2S4 — CID 88912206

IUPAC5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
SMILESCCCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4sc(-c5sc(-c6sc(-c7sc(C=O)cc7CCCCCC)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)ccc2n3CC)cc1
InChIInChI=1S/C67H85NO2S4/c1-7-13-18-23-28-50-41-56(47-69)71-65(50)61-45-52(30-25-20-15-9-3)67(73-61)63-46-53(31-26-21-16-10-4)66(74-63)62-44-51(29-24-19-14-8-2)64(72-62)54-35-39-60-58(43-54)57-42-49(34-38-59(57)68(60)12-6)48-32-36-55(37-33-48)70-40-27-22-17-11-5/h32-39,41-47H,7-31,40H2,1-6H3
InChIKeyZDOWYENWAOPCNT-UHFFFAOYSA-N
MW1064.69 g/mol
LogP22.66
Rot. Bonds33

About 5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde

5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde (PubChem CID 88912206) has the molecular formula C67H85NO2S4 and a molecular weight of 1064.69 g/mol. Its IUPAC name is 5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
PubChem CID88912206
Molecular FormulaC67H85NO2S4
Molecular Weight1064.69 g/mol
Exact Mass1063.55
IUPAC Name5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
SMILESCCCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4sc(-c5sc(-c6sc(-c7sc(C=O)cc7CCCCCC)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)ccc2n3CC)cc1
InChIInChI=1S/C67H85NO2S4/c1-7-13-18-23-28-50-41-56(47-69)71-65(50)61-45-52(30-25-20-15-9-3)67(73-61)63-46-53(31-26-21-16-10-4)66(74-63)62-44-51(29-24-19-14-8-2)64(72-62)54-35-39-60-58(43-54)57-42-49(34-38-59(57)68(60)12-6)48-32-36-55(37-33-48)70-40-27-22-17-11-5/h32-39,41-47H,7-31,40H2,1-6H3
InChIKeyZDOWYENWAOPCNT-UHFFFAOYSA-N
XLogP22.66
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.69
LogP ≤ 522.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde (CID 88912206) is 5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde is CCCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4sc(-c5sc(-c6sc(-c7sc(C=O)cc7CCCCCC)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)ccc2n3CC)cc1.
What is the InChIKey of 5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde?
The InChIKey is ZDOWYENWAOPCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H85NO2S4/c1-7-13-18-23-28-50-41-56(47-69)71-65(50)61-45-52(30-25-20-15-9-3)67(73-61)63-46-53(31-26-21-16-10-4)66(74-63)62-44-51(29-24-19-14-8-2)64(72-62)54-35-39-60-58(43-54)57-42-49(34-38-59(57)68(60)12-6)48-32-36-55(37-33-48)70-40-27-22-17-11-5/h32-39,41-47H,7-31,40H2,1-6H3.
What are the key properties of 5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde?
5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde has a molecular weight of 1064.69 g/mol, XLogP of 22.66, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde is sourced from PubChem (CID 88912206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).