5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile

C26H8F4N2S4 — CID 70976513

IUPAC5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2cc3c(s2)-c2cc4c(cc2C3(F)F)-c2sc(-c3ccc(C#N)s3)cc2C4(F)F)s1
InChIInChI=1S/C26H8F4N2S4/c27-25(28)15-6-14-16(5-13(15)23-17(25)7-21(35-23)19-3-1-11(9-31)33-19)26(29,30)18-8-22(36-24(14)18)20-4-2-12(10-32)34-20/h1-8H
InChIKeyVLFRLLKRSFOXJF-UHFFFAOYSA-N
MW552.62 g/mol
LogP9.25
Rot. Bonds2

About 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile

5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile (PubChem CID 70976513) has the molecular formula C26H8F4N2S4 and a molecular weight of 552.62 g/mol. Its IUPAC name is 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile
PubChem CID70976513
Molecular FormulaC26H8F4N2S4
Molecular Weight552.62 g/mol
Exact Mass551.95
IUPAC Name5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2cc3c(s2)-c2cc4c(cc2C3(F)F)-c2sc(-c3ccc(C#N)s3)cc2C4(F)F)s1
InChIInChI=1S/C26H8F4N2S4/c27-25(28)15-6-14-16(5-13(15)23-17(25)7-21(35-23)19-3-1-11(9-31)33-19)26(29,30)18-8-22(36-24(14)18)20-4-2-12(10-32)34-20/h1-8H
InChIKeyVLFRLLKRSFOXJF-UHFFFAOYSA-N
XLogP9.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile (CID 70976513) is 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile is N#Cc1ccc(-c2cc3c(s2)-c2cc4c(cc2C3(F)F)-c2sc(-c3ccc(C#N)s3)cc2C4(F)F)s1.
What is the InChIKey of 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile?
The InChIKey is VLFRLLKRSFOXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H8F4N2S4/c27-25(28)15-6-14-16(5-13(15)23-17(25)7-21(35-23)19-3-1-11(9-31)33-19)26(29,30)18-8-22(36-24(14)18)20-4-2-12(10-32)34-20/h1-8H.
What are the key properties of 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile?
5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile has a molecular weight of 552.62 g/mol, XLogP of 9.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-(5-cyanothiophen-2-yl)-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 70976513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).