17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C33H28S2 — CID 140901555

IUPAC17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCCCCCCc1ccc(C#Cc2ccc3cc4c(cc3c2)sc2cc3ccc(C)cc3cc24)s1
InChIInChI=1S/C33H28S2/c1-3-4-5-6-7-28-14-15-29(34-28)13-10-23-9-12-24-18-30-31-19-26-16-22(2)8-11-25(26)20-32(31)35-33(30)21-27(24)17-23/h8-9,11-12,14-21H,3-7H2,1-2H3
InChIKeyKJZKXVWOXSCIFM-UHFFFAOYSA-N
MW488.72 g/mol
LogP10.25
Rot. Bonds5

About 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 140901555) has the molecular formula C33H28S2 and a molecular weight of 488.72 g/mol. Its IUPAC name is 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID140901555
Molecular FormulaC33H28S2
Molecular Weight488.72 g/mol
Exact Mass488.16
IUPAC Name17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCCCCCCc1ccc(C#Cc2ccc3cc4c(cc3c2)sc2cc3ccc(C)cc3cc24)s1
InChIInChI=1S/C33H28S2/c1-3-4-5-6-7-28-14-15-29(34-28)13-10-23-9-12-24-18-30-31-19-26-16-22(2)8-11-25(26)20-32(31)35-33(30)21-27(24)17-23/h8-9,11-12,14-21H,3-7H2,1-2H3
InChIKeyKJZKXVWOXSCIFM-UHFFFAOYSA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 58131913
7-[2-(4-hexylphenyl)ethynyl]-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901572
7-hexoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901513
7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901505
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CID 90399887
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CID 19912422
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CID 101379220
6-fluoro-17-hexyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901518
6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene
CID 122204756
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CID 71486445

Frequently Asked Questions

What is the IUPAC name of 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 140901555) is 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CCCCCCc1ccc(C#Cc2ccc3cc4c(cc3c2)sc2cc3ccc(C)cc3cc24)s1.
What is the InChIKey of 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is KJZKXVWOXSCIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28S2/c1-3-4-5-6-7-28-14-15-29(34-28)13-10-23-9-12-24-18-30-31-19-26-16-22(2)8-11-25(26)20-32(31)35-33(30)21-27(24)17-23/h8-9,11-12,14-21H,3-7H2,1-2H3.
What are the key properties of 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 488.72 g/mol, XLogP of 10.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 140901555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).