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

C100H90N6O4S4 — CID 132605613

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]-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
SMILESCCCCCCc1cc(-c2cc3c(cc(-c4cc(CCCCCC)c(C#Cc5ccc6c7c(cccc57)C(=O)N(c5ccc7c(c5)C(CCCC)(CCCC)c5ccccc5-7)C6=O)s4)c4nsnc43)c3nsnc23)sc1C#Cc1ccc2c3c(cccc13)C(=O)N(c1ccc3c(c1)C(CCCC)(CCCC)c1ccccc1-3)C2=O
InChIInChI=1S/C100H90N6O4S4/c1-7-13-19-21-29-63-55-87(111-85(63)49-41-61-39-45-75-89-67(61)33-27-35-73(89)95(107)105(97(75)109)65-43-47-71-69-31-23-25-37-81(69)99(51-15-9-3,52-16-10-4)83(71)57-65)79-59-77-78(91-93(79)103-113-101-91)60-80(94-92(77)102-114-104-94)88-56-64(30-22-20-14-8-2)86(112-88)50-42-62-40-46-76-90-68(62)34-28-36-74(90)96(108)106(98(76)110)66-44-48-72-70-32-24-26-38-82(70)100(53-17-11-5,54-18-12-6)84(72)58-66/h23-28,31-40,43-48,55-60H,7-22,29-30,51-54H2,1-6H3
InChIKeyFEGPBRFVAKJJAM-UHFFFAOYSA-N
MW1568.13 g/mol
LogP26.55
Rot. Bonds26

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]-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

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 (PubChem CID 132605613) has the molecular formula C100H90N6O4S4 and a molecular weight of 1568.13 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]-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.

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]-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
PubChem CID132605613
Molecular FormulaC100H90N6O4S4
Molecular Weight1568.13 g/mol
Exact Mass1566.59
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]-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
SMILESCCCCCCc1cc(-c2cc3c(cc(-c4cc(CCCCCC)c(C#Cc5ccc6c7c(cccc57)C(=O)N(c5ccc7c(c5)C(CCCC)(CCCC)c5ccccc5-7)C6=O)s4)c4nsnc43)c3nsnc23)sc1C#Cc1ccc2c3c(cccc13)C(=O)N(c1ccc3c(c1)C(CCCC)(CCCC)c1ccccc1-3)C2=O
InChIInChI=1S/C100H90N6O4S4/c1-7-13-19-21-29-63-55-87(111-85(63)49-41-61-39-45-75-89-67(61)33-27-35-73(89)95(107)105(97(75)109)65-43-47-71-69-31-23-25-37-81(69)99(51-15-9-3,52-16-10-4)83(71)57-65)79-59-77-78(91-93(79)103-113-101-91)60-80(94-92(77)102-114-104-94)88-56-64(30-22-20-14-8-2)86(112-88)50-42-62-40-46-76-90-68(62)34-28-36-74(90)96(108)106(98(76)110)66-44-48-72-70-32-24-26-38-82(70)100(53-17-11-5,54-18-12-6)84(72)58-66/h23-28,31-40,43-48,55-60H,7-22,29-30,51-54H2,1-6H3
InChIKeyFEGPBRFVAKJJAM-UHFFFAOYSA-N
XLogP26.55
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.13
LogP ≤ 526.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-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 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]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
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
4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
CID 132538604
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
5-[4-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-3-hexylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-hexylthiophene-2-carbaldehyde
CID 141341869
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
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-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole
CID 101422873
[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane
CID 168726795

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]-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?
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]-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) 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]-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.
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]-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?
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]-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 is CCCCCCc1cc(-c2cc3c(cc(-c4cc(CCCCCC)c(C#Cc5ccc6c7c(cccc57)C(=O)N(c5ccc7c(c5)C(CCCC)(CCCC)c5ccccc5-7)C6=O)s4)c4nsnc43)c3nsnc23)sc1C#Cc1ccc2c3c(cccc13)C(=O)N(c1ccc3c(c1)C(CCCC)(CCCC)c1ccccc1-3)C2=O.
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]-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?
The InChIKey is FEGPBRFVAKJJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H90N6O4S4/c1-7-13-19-21-29-63-55-87(111-85(63)49-41-61-39-45-75-89-67(61)33-27-35-73(89)95(107)105(97(75)109)65-43-47-71-69-31-23-25-37-81(69)99(51-15-9-3,52-16-10-4)83(71)57-65)79-59-77-78(91-93(79)103-113-101-91)60-80(94-92(77)102-114-104-94)88-56-64(30-22-20-14-8-2)86(112-88)50-42-62-40-46-76-90-68(62)34-28-36-74(90)96(108)106(98(76)110)66-44-48-72-70-32-24-26-38-82(70)100(53-17-11-5,54-18-12-6)84(72)58-66/h23-28,31-40,43-48,55-60H,7-22,29-30,51-54H2,1-6H3.
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]-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?
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 has a molecular weight of 1568.13 g/mol, XLogP of 26.55, 26 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]-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 is sourced from PubChem (CID 132605613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).