2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole

C96H104S2 — CID 118345570

IUPAC2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)cc(-c4cc5c6c(cccc6c4)-c4ccccc4-5)c3)cc21
InChIInChI=1S/C96H104S2/c1-7-11-15-19-23-29-50-95(51-30-24-20-16-12-8-2)86-54-65(5)38-44-78(86)79-47-41-68(62-88(79)95)72-57-73(59-74(58-72)75-56-71-34-33-37-82-76-35-27-28-36-77(76)85(60-75)92(71)82)69-42-48-81-80-46-40-67(70-43-49-84-91(64-70)98-93-83-45-39-66(6)55-90(83)97-94(84)93)61-87(80)96(89(81)63-69,52-31-25-21-17-13-9-3)53-32-26-22-18-14-10-4/h27-28,33-49,54-64H,7-26,29-32,50-53H2,1-6H3
InChIKeyVEZFLMGFEFCMJU-UHFFFAOYSA-N
MW1322.02 g/mol
LogP30.89
Rot. Bonds32

About 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole

2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 118345570) has the molecular formula C96H104S2 and a molecular weight of 1322.02 g/mol. Its IUPAC name is 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID118345570
Molecular FormulaC96H104S2
Molecular Weight1322.02 g/mol
Exact Mass1320.76
IUPAC Name2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)cc(-c4cc5c6c(cccc6c4)-c4ccccc4-5)c3)cc21
InChIInChI=1S/C96H104S2/c1-7-11-15-19-23-29-50-95(51-30-24-20-16-12-8-2)86-54-65(5)38-44-78(86)79-47-41-68(62-88(79)95)72-57-73(59-74(58-72)75-56-71-34-33-37-82-76-35-27-28-36-77(76)85(60-75)92(71)82)69-42-48-81-80-46-40-67(70-43-49-84-91(64-70)98-93-83-45-39-66(6)55-90(83)97-94(84)93)61-87(80)96(89(81)63-69,52-31-25-21-17-13-9-3)53-32-26-22-18-14-10-4/h27-28,33-49,54-64H,7-26,29-32,50-53H2,1-6H3
InChIKeyVEZFLMGFEFCMJU-UHFFFAOYSA-N
XLogP30.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001322.02
LogP ≤ 530.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dinaphthalen-1-ylphenyl)-4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidine;2-[7-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole;2-[3-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-1,3-benzothiazole;2-[4-[7-(7-methyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)-9,9-dioctylfluoren-2-yl]-6-(7-methyl-9,9-dioctylfluoren-2-yl)pyrimidin-2-yl]-1,3-benzothiazole
CID 158006457
2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine
CID 118345757
2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
CID 140686909
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-[3-(2,5-diphenylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
CID 140686916
2-[3-(2,5-diphenylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]-7-methyl-9,9-dioctylfluorene
CID 123179405
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine
CID 58793307
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-(5-methylnaphthalen-1-yl)-9,9-dioctylfluoren-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 118345499
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene
CID 140686917
9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene
CID 123822547
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole (CID 118345570) is 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc7c(c6)sc6c8ccc(C)cc8sc76)ccc4-5)cc(-c4cc5c6c(cccc6c4)-c4ccccc4-5)c3)cc21.
What is the InChIKey of 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is VEZFLMGFEFCMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H104S2/c1-7-11-15-19-23-29-50-95(51-30-24-20-16-12-8-2)86-54-65(5)38-44-78(86)79-47-41-68(62-88(79)95)72-57-73(59-74(58-72)75-56-71-34-33-37-82-76-35-27-28-36-77(76)85(60-75)92(71)82)69-42-48-81-80-46-40-67(70-43-49-84-91(64-70)98-93-83-45-39-66(6)55-90(83)97-94(84)93)61-87(80)96(89(81)63-69,52-31-25-21-17-13-9-3)53-32-26-22-18-14-10-4/h27-28,33-49,54-64H,7-26,29-32,50-53H2,1-6H3.
What are the key properties of 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole?
2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 1322.02 g/mol, XLogP of 30.89, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-fluoranthen-2-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctylfluoren-2-yl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 118345570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).