butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate

C74H110O4S2 — CID 153467099

IUPACbutyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCSCCC(=O)OCCCC)(CCCCCCCCSCCC(=O)OCCCC)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C74H110O4S2/c1-7-11-15-17-23-29-45-73(46-30-24-18-16-12-8-2)67-55-59(5)35-39-63(67)65-41-37-61(57-69(65)73)62-38-42-66-64-40-36-60(6)56-68(64)74(70(66)58-62,47-31-25-19-21-27-33-51-79-53-43-71(75)77-49-13-9-3)48-32-26-20-22-28-34-52-80-54-44-72(76)78-50-14-10-4/h35-42,55-58H,7-34,43-54H2,1-6H3
InChIKeyNBYUGGDWESGWSR-UHFFFAOYSA-N
MW1127.82 g/mol
LogP22.40
Rot. Bonds45

About butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate

butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate (PubChem CID 153467099) has the molecular formula C74H110O4S2 and a molecular weight of 1127.82 g/mol. Its IUPAC name is butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate
PubChem CID153467099
Molecular FormulaC74H110O4S2
Molecular Weight1127.82 g/mol
Exact Mass1126.78
IUPAC Namebutyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCSCCC(=O)OCCCC)(CCCCCCCCSCCC(=O)OCCCC)c3cc(C)ccc3-4)cc21
InChIInChI=1S/C74H110O4S2/c1-7-11-15-17-23-29-45-73(46-30-24-18-16-12-8-2)67-55-59(5)35-39-63(67)65-41-37-61(57-69(65)73)62-38-42-66-64-40-36-60(6)56-68(64)74(70(66)58-62,47-31-25-19-21-27-33-51-79-53-43-71(75)77-49-13-9-3)48-32-26-20-22-28-34-52-80-54-44-72(76)78-50-14-10-4/h35-42,55-58H,7-34,43-54H2,1-6H3
InChIKeyNBYUGGDWESGWSR-UHFFFAOYSA-N
XLogP22.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.82
LogP ≤ 522.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate with MolForge

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Related Compounds

butyl 3-decylsulfanylpropanoate
CID 170856947
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
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-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
9,9-bis[(4-ethenylphenyl)methyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 59687234
ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
CID 157127023
4-[9-butyl-2-methyl-7-(4-methylphenyl)fluoren-9-yl]butane-1-sulfinic acid
CID 134524624
5-methyl-2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]pyridine
CID 58904109
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene;2,7-dimethyl-9-octyl-9H-fluorene
CID 159194802

Frequently Asked Questions

What is the IUPAC name of butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate?
The IUPAC name of butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate (CID 153467099) is butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate.
What is the SMILES notation for butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate?
The canonical SMILES for butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCSCCC(=O)OCCCC)(CCCCCCCCSCCC(=O)OCCCC)c3cc(C)ccc3-4)cc21.
What is the InChIKey of butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate?
The InChIKey is NBYUGGDWESGWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H110O4S2/c1-7-11-15-17-23-29-45-73(46-30-24-18-16-12-8-2)67-55-59(5)35-39-63(67)65-41-37-61(57-69(65)73)62-38-42-66-64-40-36-60(6)56-68(64)74(70(66)58-62,47-31-25-19-21-27-33-51-79-53-43-71(75)77-49-13-9-3)48-32-26-20-22-28-34-52-80-54-44-72(76)78-50-14-10-4/h35-42,55-58H,7-34,43-54H2,1-6H3.
What are the key properties of butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate?
butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate has a molecular weight of 1127.82 g/mol, XLogP of 22.40, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate is sourced from PubChem (CID 153467099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).