6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C27H13F3S2 — CID 145268315

IUPAC6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCc1ccc(C#Cc2cc3cc4sc5cc6cc(F)c(F)cc6cc5c4cc3cc2F)s1
InChIInChI=1S/C27H13F3S2/c1-14-2-4-20(31-14)5-3-15-6-16-12-26-21(7-17(16)9-23(15)28)22-8-18-10-24(29)25(30)11-19(18)13-27(22)32-26/h2,4,6-13H,1H3
InChIKeyUSCVLKHJDPBQNU-UHFFFAOYSA-N
MW458.53 g/mol
LogP8.55
Rot. Bonds

About 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 145268315) has the molecular formula C27H13F3S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID145268315
Molecular FormulaC27H13F3S2
Molecular Weight458.53 g/mol
Exact Mass458.04
IUPAC Name6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCc1ccc(C#Cc2cc3cc4sc5cc6cc(F)c(F)cc6cc5c4cc3cc2F)s1
InChIInChI=1S/C27H13F3S2/c1-14-2-4-20(31-14)5-3-15-6-16-12-26-21(7-17(16)9-23(15)28)22-8-18-10-24(29)25(30)11-19(18)13-27(22)32-26/h2,4,6-13H,1H3
InChIKeyUSCVLKHJDPBQNU-UHFFFAOYSA-N
XLogP8.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Related Compounds

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CID 166787447
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
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CID 11007885

Frequently Asked Questions

What is the IUPAC name of 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 145268315) is 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is Cc1ccc(C#Cc2cc3cc4sc5cc6cc(F)c(F)cc6cc5c4cc3cc2F)s1.
What is the InChIKey of 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is USCVLKHJDPBQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13F3S2/c1-14-2-4-20(31-14)5-3-15-6-16-12-26-21(7-17(16)9-23(15)28)22-8-18-10-24(29)25(30)11-19(18)13-27(22)32-26/h2,4,6-13H,1H3.
What are the key properties of 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 458.53 g/mol, XLogP of 8.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,18-trifluoro-17-[2-(5-methylthiophen-2-yl)ethynyl]-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 145268315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).