2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene

C26H24S2 — CID 101206627

IUPAC2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene
SMILESCc1ccc(-c2cc3ccc2CCc2ccc(c(-c4ccc(C)s4)c2)CC3)s1
InChIInChI=1S/C26H24S2/c1-17-3-13-25(27-17)23-15-19-5-9-21(23)11-7-20-6-10-22(12-8-19)24(16-20)26-14-4-18(2)28-26/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3
InChIKeyOOKGEUYOBAGMLI-UHFFFAOYSA-N
MW400.61 g/mol
LogP7.64
Rot. Bonds2

About 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene

2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene (PubChem CID 101206627) has the molecular formula C26H24S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene.

Molecular Properties

Compound Name2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene
PubChem CID101206627
Molecular FormulaC26H24S2
Molecular Weight400.61 g/mol
Exact Mass400.13
IUPAC Name2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene
SMILESCc1ccc(-c2cc3ccc2CCc2ccc(c(-c4ccc(C)s4)c2)CC3)s1
InChIInChI=1S/C26H24S2/c1-17-3-13-25(27-17)23-15-19-5-9-21(23)11-7-20-6-10-22(12-8-19)24(16-20)26-14-4-18(2)28-26/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3
InChIKeyOOKGEUYOBAGMLI-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene?
The IUPAC name of 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene (CID 101206627) is 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene.
What is the SMILES notation for 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene?
The canonical SMILES for 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene is Cc1ccc(-c2cc3ccc2CCc2ccc(c(-c4ccc(C)s4)c2)CC3)s1.
What is the InChIKey of 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene?
The InChIKey is OOKGEUYOBAGMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24S2/c1-17-3-13-25(27-17)23-15-19-5-9-21(23)11-7-20-6-10-22(12-8-19)24(16-20)26-14-4-18(2)28-26/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3.
What are the key properties of 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene?
2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene has a molecular weight of 400.61 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[11-(5-methylthiophen-2-yl)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophene is sourced from PubChem (CID 101206627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).