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

C68H74N4O4S4 — CID 137451748

IUPAC2,8-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
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3sc(-c4c5c(c(-c6sc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)c7c6OCCO7)c6nsnc46)N=S=N5)c4c3OCCO4)cc21
InChIInChI=1S/C68H74N4O4S4/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/h17-20,25-32,41-42H,5-16,21-24,33-40H2,1-4H3
InChIKeyQGQOPFNRKAXVEC-UHFFFAOYSA-N
MW1139.63 g/mol
LogP21.17
Rot. Bonds24

About 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

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 (PubChem CID 137451748) has the molecular formula C68H74N4O4S4 and a molecular weight of 1139.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,8-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
PubChem CID137451748
Molecular FormulaC68H74N4O4S4
Molecular Weight1139.63 g/mol
Exact Mass1138.46
IUPAC Name2,8-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
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3sc(-c4c5c(c(-c6sc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)c7c6OCCO7)c6nsnc46)N=S=N5)c4c3OCCO4)cc21
InChIInChI=1S/C68H74N4O4S4/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/h17-20,25-32,41-42H,5-16,21-24,33-40H2,1-4H3
InChIKeyQGQOPFNRKAXVEC-UHFFFAOYSA-N
XLogP21.17
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.63
LogP ≤ 521.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
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
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581
4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole
CID 139212349
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
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
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2,6-bis(9,9-dihexylfluoren-2-yl)-4,8-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 132594992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3sc(-c4c5c(c(-c6sc(-c7ccc8c(c7)C(CCCCCC)(CCCCCC)c7ccccc7-8)c7c6OCCO7)c6nsnc46)N=S=N5)c4c3OCCO4)cc21.
What is the InChIKey of 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?
The InChIKey is QGQOPFNRKAXVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74N4O4S4/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/h17-20,25-32,41-42H,5-16,21-24,33-40H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1139.63 g/mol, XLogP of 21.17, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137451748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).