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

C68H84N4O4S4 — CID 163897144

IUPAC2,8-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
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3sc(C4C5NSNC5C(c5sc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)c6c5OCCO6)C5NSNC54)c4c3OCCO4)cc21
InChIInChI=1S/C68H84N4O4S4/c1-5-9-13-21-33-67(34-22-14-10-6-2)49-27-19-17-25-45(49)47-31-29-43(41-51(47)67)63-59-61(75-39-37-73-59)65(77-63)53-55-57(71-79-69-55)54(58-56(53)70-80-72-58)66-62-60(74-38-40-76-62)64(78-66)44-30-32-48-46-26-18-20-28-50(46)68(52(48)42-44,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,41-42,53-58,69-72H,5-16,21-24,33-40H2,1-4H3
InChIKeyIIQWWNKYAHENAI-UHFFFAOYSA-N
MW1149.71 g/mol
LogP17.97
Rot. Bonds24

About 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

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 (PubChem CID 163897144) has the molecular formula C68H84N4O4S4 and a molecular weight of 1149.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,8-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
PubChem CID163897144
Molecular FormulaC68H84N4O4S4
Molecular Weight1149.71 g/mol
Exact Mass1148.54
IUPAC Name2,8-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
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3sc(C4C5NSNC5C(c5sc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)c6c5OCCO6)C5NSNC54)c4c3OCCO4)cc21
InChIInChI=1S/C68H84N4O4S4/c1-5-9-13-21-33-67(34-22-14-10-6-2)49-27-19-17-25-45(49)47-31-29-43(41-51(47)67)63-59-61(75-39-37-73-59)65(77-63)53-55-57(71-79-69-55)54(58-56(53)70-80-72-58)66-62-60(74-38-40-76-62)64(78-66)44-30-32-48-46-26-18-20-28-50(46)68(52(48)42-44,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,41-42,53-58,69-72H,5-16,21-24,33-40H2,1-4H3
InChIKeyIIQWWNKYAHENAI-UHFFFAOYSA-N
XLogP17.97
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.71
LogP ≤ 517.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-(9,9-dioctylfluoren-2-yl)-3-methylthiophene
CID 101066169
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3sc(C4C5NSNC5C(c5sc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)c6c5OCCO6)C5NSNC54)c4c3OCCO4)cc21.
What is the InChIKey of 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?
The InChIKey is IIQWWNKYAHENAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H84N4O4S4/c1-5-9-13-21-33-67(34-22-14-10-6-2)49-27-19-17-25-45(49)47-31-29-43(41-51(47)67)63-59-61(75-39-37-73-59)65(77-63)53-55-57(71-79-69-55)54(58-56(53)70-80-72-58)66-62-60(74-38-40-76-62)64(78-66)44-30-32-48-46-26-18-20-28-50(46)68(52(48)42-44,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,41-42,53-58,69-72H,5-16,21-24,33-40H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1149.71 g/mol, XLogP of 17.97, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163897144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).