13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene

C22H14S5 — CID 102455386

IUPAC13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene
SMILESCc1ccc(-c2sc3sc4sc5ccccc5c4c3c2-c2ccc(C)s2)s1
InChIInChI=1S/C22H14S5/c1-11-7-9-15(23-11)18-19-17-13-5-3-4-6-14(13)25-21(17)27-22(19)26-20(18)16-10-8-12(2)24-16/h3-10H,1-2H3
InChIKeyZPJKCEGYPHHLBM-UHFFFAOYSA-N
MW438.69 g/mol
LogP9.40
Rot. Bonds2

About 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene

13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene (PubChem CID 102455386) has the molecular formula C22H14S5 and a molecular weight of 438.69 g/mol. Its IUPAC name is 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene.

Molecular Properties

Compound Name13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene
PubChem CID102455386
Molecular FormulaC22H14S5
Molecular Weight438.69 g/mol
Exact Mass437.97
IUPAC Name13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene
SMILESCc1ccc(-c2sc3sc4sc5ccccc5c4c3c2-c2ccc(C)s2)s1
InChIInChI=1S/C22H14S5/c1-11-7-9-15(23-11)18-19-17-13-5-3-4-6-14(13)25-21(17)27-22(19)26-20(18)16-10-8-12(2)24-16/h3-10H,1-2H3
InChIKeyZPJKCEGYPHHLBM-UHFFFAOYSA-N
XLogP9.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene?
The IUPAC name of 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene (CID 102455386) is 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene.
What is the SMILES notation for 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene?
The canonical SMILES for 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene is Cc1ccc(-c2sc3sc4sc5ccccc5c4c3c2-c2ccc(C)s2)s1.
What is the InChIKey of 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene?
The InChIKey is ZPJKCEGYPHHLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14S5/c1-11-7-9-15(23-11)18-19-17-13-5-3-4-6-14(13)25-21(17)27-22(19)26-20(18)16-10-8-12(2)24-16/h3-10H,1-2H3.
What are the key properties of 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene?
13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene has a molecular weight of 438.69 g/mol, XLogP of 9.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-bis(5-methylthiophen-2-yl)-8,10,12-trithiatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,11(15),13-hexaene is sourced from PubChem (CID 102455386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).