2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene

C32H22S6 — CID 102137950

IUPAC2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
SMILESCc1ccc(-c2c3ccc(ccc4ccc(s4)c(-c4ccc(C)s4)c4ccc(ccc5ccc2s5)s4)s3)s1
InChIInChI=1S/C32H22S6/c1-19-3-13-25(33-19)31-27-15-9-21(35-27)5-7-23-11-17-29(37-23)32(26-14-4-20(2)34-26)30-18-12-24(38-30)8-6-22-10-16-28(31)36-22/h3-18H,1-2H3/b7-5-,8-6-,21-5-,22-6+,23-7+,24-8+,31-27+,31-28-,32-29+,32-30+
InChIKeyACYPQTAFEDNIDD-IPGSQOSESA-N
MW598.93 g/mol
LogP12.87
Rot. Bonds2

About 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene

2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene (PubChem CID 102137950) has the molecular formula C32H22S6 and a molecular weight of 598.93 g/mol. Its IUPAC name is 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene.

Molecular Properties

Compound Name2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
PubChem CID102137950
Molecular FormulaC32H22S6
Molecular Weight598.93 g/mol
Exact Mass598.00
IUPAC Name2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
SMILESCc1ccc(-c2c3ccc(ccc4ccc(s4)c(-c4ccc(C)s4)c4ccc(ccc5ccc2s5)s4)s3)s1
InChIInChI=1S/C32H22S6/c1-19-3-13-25(33-19)31-27-15-9-21(35-27)5-7-23-11-17-29(37-23)32(26-14-4-20(2)34-26)30-18-12-24(38-30)8-6-22-10-16-28(31)36-22/h3-18H,1-2H3/b7-5-,8-6-,21-5-,22-6+,23-7+,24-8+,31-27+,31-28-,32-29+,32-30+
InChIKeyACYPQTAFEDNIDD-IPGSQOSESA-N
XLogP12.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.93
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene with MolForge

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Related Compounds

2,2':5',2'',5'',2'''-Quaterthiophene
CID 395493
2,2':5',2'':5'',2''':5''',2''''-Quinquethiophene
CID 395508
Sexithiophene
CID 11340899
3,3'''-Didodecyl-2,2':5',2'':5'',2'''-quaterthiophene
CID 389751
2-Methylsulfanyl-5-[5-(2-thienyl)-2-thienyl]thiophene
CID 454746
1~5~,4~5~-Bis(tridecafluorohexyl)-1~2~,2~2~:2~5~,3~2~:3~5~,4~2~-quaterthiophene
CID 21131072
3,3'''-Dihexyl-2,2':5',2'':5'',2'''-quaterthiophene
CID 12141630
2,3,5-Tris(2-thienyl)thiophene
CID 376724
3-Dodecyl-5-[4-dodecyl-5-[5-[5-(3-dodecyl-2-thienyl)-2-thienyl]-2-thienyl]-2-thienyl]-2-[5-[5-(3-dodecyl-2-thienyl)-2-thienyl]-2-thienyl]thiophene
CID 389752
2-(3-Bromopropyl)-5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene
CID 137648643
2,2':5',2''-Terthiophene, 5,5''-dimethyl-
CID 181247
2-Methyl-5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 54484570

Frequently Asked Questions

What is the IUPAC name of 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene?
The IUPAC name of 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene (CID 102137950) is 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene.
What is the SMILES notation for 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene?
The canonical SMILES for 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene is Cc1ccc(-c2c3ccc(ccc4ccc(s4)c(-c4ccc(C)s4)c4ccc(ccc5ccc2s5)s4)s3)s1.
What is the InChIKey of 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene?
The InChIKey is ACYPQTAFEDNIDD-IPGSQOSESA-N. The full InChI is InChI=1S/C32H22S6/c1-19-3-13-25(33-19)31-27-15-9-21(35-27)5-7-23-11-17-29(37-23)32(26-14-4-20(2)34-26)30-18-12-24(38-30)8-6-22-10-16-28(31)36-22/h3-18H,1-2H3/b7-5-,8-6-,21-5-,22-6+,23-7+,24-8+,31-27+,31-28-,32-29+,32-30+.
What are the key properties of 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene?
2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene has a molecular weight of 598.93 g/mol, XLogP of 12.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-bis(5-methylthiophen-2-yl)-23,24,25,26-tetrathiapentacyclo[18.2.1.13,6.19,12.114,17]hexacosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene is sourced from PubChem (CID 102137950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).