4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde

C51H60O3S3 — CID 20870940

IUPAC4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde
SMILESCCCCCCCCC#Cc1ccc(-c2ccc(-c3ccc(-c4cc(OCCCCCC)c(C5=CC=C(C6=CC=C(C=O)C6)C5)cc4OCCCCCC)s3)s2)s1
InChIInChI=1S/C51H60O3S3/c1-4-7-10-13-14-15-16-17-20-42-25-26-48(55-42)49-29-30-51(57-49)50-28-27-47(56-50)44-36-45(53-31-18-11-8-5-2)43(35-46(44)54-32-19-12-9-6-3)41-24-23-40(34-41)39-22-21-38(33-39)37-52/h21-30,35-37H,4-16,18-19,31-34H2,1-3H3
InChIKeyWGAIVZYMXSRLCI-UHFFFAOYSA-N
MW817.24 g/mol
LogP16.06
Rot. Bonds24

About 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde

4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde (PubChem CID 20870940) has the molecular formula C51H60O3S3 and a molecular weight of 817.24 g/mol. Its IUPAC name is 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde
PubChem CID20870940
Molecular FormulaC51H60O3S3
Molecular Weight817.24 g/mol
Exact Mass816.37
IUPAC Name4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde
SMILESCCCCCCCCC#Cc1ccc(-c2ccc(-c3ccc(-c4cc(OCCCCCC)c(C5=CC=C(C6=CC=C(C=O)C6)C5)cc4OCCCCCC)s3)s2)s1
InChIInChI=1S/C51H60O3S3/c1-4-7-10-13-14-15-16-17-20-42-25-26-48(55-42)49-29-30-51(57-49)50-28-27-47(56-50)44-36-45(53-31-18-11-8-5-2)43(35-46(44)54-32-19-12-9-6-3)41-24-23-40(34-41)39-22-21-38(33-39)37-52/h21-30,35-37H,4-16,18-19,31-34H2,1-3H3
InChIKeyWGAIVZYMXSRLCI-UHFFFAOYSA-N
XLogP16.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.24
LogP ≤ 516.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde (CID 20870940) is 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde is CCCCCCCCC#Cc1ccc(-c2ccc(-c3ccc(-c4cc(OCCCCCC)c(C5=CC=C(C6=CC=C(C=O)C6)C5)cc4OCCCCCC)s3)s2)s1.
What is the InChIKey of 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde?
The InChIKey is WGAIVZYMXSRLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60O3S3/c1-4-7-10-13-14-15-16-17-20-42-25-26-48(55-42)49-29-30-51(57-49)50-28-27-47(56-50)44-36-45(53-31-18-11-8-5-2)43(35-46(44)54-32-19-12-9-6-3)41-24-23-40(34-41)39-22-21-38(33-39)37-52/h21-30,35-37H,4-16,18-19,31-34H2,1-3H3.
What are the key properties of 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde?
4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde has a molecular weight of 817.24 g/mol, XLogP of 16.06, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[5-[5-(5-dec-1-ynylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-dihexoxyphenyl]cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 20870940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).