2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione

C88H66N6O4S4 — CID 122203388

IUPAC2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(N3C(=O)c4cccc5c(C#Cc6ccc(-c7cc8c(cc(-c9ccc(C#Cc%10ccc%11c%12c(cccc%10%12)C(=O)N(c%10ccc%12c(c%10)C(CCCC)(CCCC)c%10ccccc%10-%12)C%11=O)s9)c9nsnc98)c8nsnc78)s6)ccc(c45)C3=O)cc21
InChIInChI=1S/C88H66N6O4S4/c1-5-9-43-87(44-10-6-2)71-25-15-13-19-59(71)61-39-31-53(47-73(61)87)93-83(95)63-23-17-21-57-51(29-37-65(77(57)63)85(93)97)27-33-55-35-41-75(99-55)69-49-67-68(79-81(69)91-101-89-79)50-70(82-80(67)90-102-92-82)76-42-36-56(100-76)34-28-52-30-38-66-78-58(52)22-18-24-64(78)84(96)94(86(66)98)54-32-40-62-60-20-14-16-26-72(60)88(45-11-7-3,46-12-8-4)74(62)48-54/h13-26,29-32,35-42,47-50H,5-12,43-46H2,1-4H3
InChIKeyVLJQOYSKCVLHHB-UHFFFAOYSA-N
MW1399.80 g/mol
LogP22.31
Rot. Bonds16

About 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione

2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 122203388) has the molecular formula C88H66N6O4S4 and a molecular weight of 1399.80 g/mol. Its IUPAC name is 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione
PubChem CID122203388
Molecular FormulaC88H66N6O4S4
Molecular Weight1399.80 g/mol
Exact Mass1398.40
IUPAC Name2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(N3C(=O)c4cccc5c(C#Cc6ccc(-c7cc8c(cc(-c9ccc(C#Cc%10ccc%11c%12c(cccc%10%12)C(=O)N(c%10ccc%12c(c%10)C(CCCC)(CCCC)c%10ccccc%10-%12)C%11=O)s9)c9nsnc98)c8nsnc78)s6)ccc(c45)C3=O)cc21
InChIInChI=1S/C88H66N6O4S4/c1-5-9-43-87(44-10-6-2)71-25-15-13-19-59(71)61-39-31-53(47-73(61)87)93-83(95)63-23-17-21-57-51(29-37-65(77(57)63)85(93)97)27-33-55-35-41-75(99-55)69-49-67-68(79-81(69)91-101-89-79)50-70(82-80(67)90-102-92-82)76-42-36-56(100-76)34-28-52-30-38-66-78-58(52)22-18-24-64(78)84(96)94(86(66)98)54-32-40-62-60-20-14-16-26-72(60)88(45-11-7-3,46-12-8-4)74(62)48-54/h13-26,29-32,35-42,47-50H,5-12,43-46H2,1-4H3
InChIKeyVLJQOYSKCVLHHB-UHFFFAOYSA-N
XLogP22.31
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.80
LogP ≤ 522.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]-4-hexylthiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]-3-hexylthiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione
CID 132605613
7,18-bis(9,9-didodecylfluoren-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102454874
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
5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
CID 166512357
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
9-[7-[2-[9,9-dibutyl-7-[2-(7-carbazol-9-yl-9,9-dihexylfluoren-2-yl)ethynyl]fluoren-2-yl]ethynyl]-9,9-dihexylfluoren-2-yl]carbazole
CID 122203380
1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene
CID 23656651
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 177498171
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 122533858
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

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione (CID 122203388) is 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione is CCCCC1(CCCC)c2ccccc2-c2ccc(N3C(=O)c4cccc5c(C#Cc6ccc(-c7cc8c(cc(-c9ccc(C#Cc%10ccc%11c%12c(cccc%10%12)C(=O)N(c%10ccc%12c(c%10)C(CCCC)(CCCC)c%10ccccc%10-%12)C%11=O)s9)c9nsnc98)c8nsnc78)s6)ccc(c45)C3=O)cc21.
What is the InChIKey of 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is VLJQOYSKCVLHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H66N6O4S4/c1-5-9-43-87(44-10-6-2)71-25-15-13-19-59(71)61-39-31-53(47-73(61)87)93-83(95)63-23-17-21-57-51(29-37-65(77(57)63)85(93)97)27-33-55-35-41-75(99-55)69-49-67-68(79-81(69)91-101-89-79)50-70(82-80(67)90-102-92-82)76-42-36-56(100-76)34-28-52-30-38-66-78-58(52)22-18-24-64(78)84(96)94(86(66)98)54-32-40-62-60-20-14-16-26-72(60)88(45-11-7-3,46-12-8-4)74(62)48-54/h13-26,29-32,35-42,47-50H,5-12,43-46H2,1-4H3.
What are the key properties of 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione?
2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 1399.80 g/mol, XLogP of 22.31, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dibutylfluoren-2-yl)-6-[2-[5-[10-[5-[2-[2-(9,9-dibutylfluoren-2-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]ethynyl]thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazol-5-yl]thiophen-2-yl]ethynyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 122203388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).