12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene

C25H20S3 — CID 102493863

IUPAC12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
SMILESCCCCCc1ccc(C#Cc2cc3sc4c5ccccc5sc4c3s2)cc1
InChIInChI=1S/C25H20S3/c1-2-3-4-7-17-10-12-18(13-11-17)14-15-19-16-22-24(26-19)25-23(28-22)20-8-5-6-9-21(20)27-25/h5-6,8-13,16H,2-4,7H2,1H3
InChIKeyMFLIKZJWEBXSLK-UHFFFAOYSA-N
MW416.64 g/mol
LogP8.46
Rot. Bonds4

About 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene

12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene (PubChem CID 102493863) has the molecular formula C25H20S3 and a molecular weight of 416.64 g/mol. Its IUPAC name is 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene.

Molecular Properties

Compound Name12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
PubChem CID102493863
Molecular FormulaC25H20S3
Molecular Weight416.64 g/mol
Exact Mass416.07
IUPAC Name12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
SMILESCCCCCc1ccc(C#Cc2cc3sc4c5ccccc5sc4c3s2)cc1
InChIInChI=1S/C25H20S3/c1-2-3-4-7-17-10-12-18(13-11-17)14-15-19-16-22-24(26-19)25-23(28-22)20-8-5-6-9-21(20)27-25/h5-6,8-13,16H,2-4,7H2,1H3
InChIKeyMFLIKZJWEBXSLK-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene with MolForge

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Related Compounds

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2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
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2-[3,5-bis[2-(4-nonylphenyl)ethynyl]thiophen-2-yl]-3,5-bis[2-(4-nonylphenyl)ethynyl]thiophene
CID 122209621
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049087

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene?
The IUPAC name of 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene (CID 102493863) is 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene.
What is the SMILES notation for 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene?
The canonical SMILES for 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene is CCCCCc1ccc(C#Cc2cc3sc4c5ccccc5sc4c3s2)cc1.
What is the InChIKey of 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene?
The InChIKey is MFLIKZJWEBXSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20S3/c1-2-3-4-7-17-10-12-18(13-11-17)14-15-19-16-22-24(26-19)25-23(28-22)20-8-5-6-9-21(20)27-25/h5-6,8-13,16H,2-4,7H2,1H3.
What are the key properties of 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene?
12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene has a molecular weight of 416.64 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene is sourced from PubChem (CID 102493863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).