2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene

C48H66OS — CID 71079155

IUPAC2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)s2)cc1
InChIInChI=1S/C48H66OS/c1-5-8-11-14-17-20-33-48(34-21-18-15-12-9-6-2)44-36-38(4)23-29-42(44)43-30-26-40(37-45(43)48)47-32-31-46(50-47)39-24-27-41(28-25-39)49-35-22-19-16-13-10-7-3/h23-32,36-37H,5-22,33-35H2,1-4H3
InChIKeyAMDZPFBKNYJGJM-UHFFFAOYSA-N
MW691.12 g/mol
LogP15.90
Rot. Bonds24

About 2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene

2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene (PubChem CID 71079155) has the molecular formula C48H66OS and a molecular weight of 691.12 g/mol. Its IUPAC name is 2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene.

Molecular Properties

Compound Name2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
PubChem CID71079155
Molecular FormulaC48H66OS
Molecular Weight691.12 g/mol
Exact Mass690.48
IUPAC Name2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)s2)cc1
InChIInChI=1S/C48H66OS/c1-5-8-11-14-17-20-33-48(34-21-18-15-12-9-6-2)44-36-38(4)23-29-42(44)43-30-26-40(37-45(43)48)47-32-31-46(50-47)39-24-27-41(28-25-39)49-35-22-19-16-13-10-7-3/h23-32,36-37H,5-22,33-35H2,1-4H3
InChIKeyAMDZPFBKNYJGJM-UHFFFAOYSA-N
XLogP15.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.12
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene
CID 137380526
2-[5-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-5-[7-[5-[5-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102526876
penta-1,4-dien-3-yl 9-[4-[5-[7-[5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]nonanoate
CID 58667658
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline
CID 59431360
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
8-[4-[5-[7-[5-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl 2-methylprop-2-enoate
CID 101166959
2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene
CID 137380529
2-bromo-5-[5-[5-[7-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102154439

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene?
The IUPAC name of 2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene (CID 71079155) is 2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene.
What is the SMILES notation for 2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene?
The canonical SMILES for 2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(C)ccc3-4)s2)cc1.
What is the InChIKey of 2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene?
The InChIKey is AMDZPFBKNYJGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66OS/c1-5-8-11-14-17-20-33-48(34-21-18-15-12-9-6-2)44-36-38(4)23-29-42(44)43-30-26-40(37-45(43)48)47-32-31-46(50-47)39-24-27-41(28-25-39)49-35-22-19-16-13-10-7-3/h23-32,36-37H,5-22,33-35H2,1-4H3.
What are the key properties of 2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene?
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene has a molecular weight of 691.12 g/mol, XLogP of 15.90, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene is sourced from PubChem (CID 71079155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).