5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

C41H50O4S2 — CID 101073016

IUPAC5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3sc(-c4scc5c4OCCO5)c4c3OCCO4)cc21
InChIInChI=1S/C41H50O4S2/c1-3-5-7-9-11-15-21-41(22-16-12-10-8-6-4-2)32-18-14-13-17-30(32)31-20-19-29(27-33(31)41)38-36-37(45-26-25-44-36)40(47-38)39-35-34(28-46-39)42-23-24-43-35/h13-14,17-20,27-28H,3-12,15-16,21-26H2,1-2H3
InChIKeyZBSIFOCQICPVQJ-UHFFFAOYSA-N
MW670.98 g/mol
LogP12.45
Rot. Bonds16

About 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 101073016) has the molecular formula C41H50O4S2 and a molecular weight of 670.98 g/mol. Its IUPAC name is 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID101073016
Molecular FormulaC41H50O4S2
Molecular Weight670.98 g/mol
Exact Mass670.32
IUPAC Name5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3sc(-c4scc5c4OCCO5)c4c3OCCO4)cc21
InChIInChI=1S/C41H50O4S2/c1-3-5-7-9-11-15-21-41(22-16-12-10-8-6-4-2)32-18-14-13-17-30(32)31-20-19-29(27-33(31)41)38-36-37(45-26-25-44-36)40(47-38)39-35-34(28-46-39)42-23-24-43-35/h13-14,17-20,27-28H,3-12,15-16,21-26H2,1-2H3
InChIKeyZBSIFOCQICPVQJ-UHFFFAOYSA-N
XLogP12.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.98
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Related Compounds

2,8-bis[5-(9,9-dihexylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-5,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodecane
CID 163897144
2,8-bis[7-(9,9-dihexylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 137451748
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene
CID 101066169
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 101073016) is 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3sc(-c4scc5c4OCCO5)c4c3OCCO4)cc21.
What is the InChIKey of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is ZBSIFOCQICPVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50O4S2/c1-3-5-7-9-11-15-21-41(22-16-12-10-8-6-4-2)32-18-14-13-17-30(32)31-20-19-29(27-33(31)41)38-36-37(45-26-25-44-36)40(47-38)39-35-34(28-46-39)42-23-24-43-35/h13-14,17-20,27-28H,3-12,15-16,21-26H2,1-2H3.
What are the key properties of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 670.98 g/mol, XLogP of 12.45, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-(9,9-dioctylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 101073016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).