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

C81H96O3S3 — CID 58667658

IUPACpenta-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
SMILESC=CC(C=C)OC(=O)CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(-c5ccc(-c6ccc(-c7ccc8c(c7)C(CCCCCCCC)(CCCCCCCC)c7cc(C)ccc7-8)s6)s5)ccc3-4)s2)cc1
InChIInChI=1S/C81H96O3S3/c1-8-14-16-18-23-27-51-81(52-28-24-19-17-15-9-2)69-54-58(7)31-39-65(69)66-40-35-62(57-72(66)81)76-46-48-78(87-76)77-47-45-75(86-77)61-36-42-68-67-41-34-60(55-70(67)80(49-10-3,50-11-4)71(68)56-61)74-44-43-73(85-74)59-32-37-64(38-33-59)83-53-29-25-21-20-22-26-30-79(82)84-63(12-5)13-6/h12-13,31-48,54-57,63H,5-6,8-11,14-30,49-53H2,1-4,7H3
InChIKeyAZJNGUWETAHSCT-UHFFFAOYSA-N
MW1213.86 g/mol
LogP25.54
Rot. Bonds36

About 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

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 (PubChem CID 58667658) has the molecular formula C81H96O3S3 and a molecular weight of 1213.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepenta-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
PubChem CID58667658
Molecular FormulaC81H96O3S3
Molecular Weight1213.86 g/mol
Exact Mass1212.65
IUPAC Namepenta-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
SMILESC=CC(C=C)OC(=O)CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(-c5ccc(-c6ccc(-c7ccc8c(c7)C(CCCCCCCC)(CCCCCCCC)c7cc(C)ccc7-8)s6)s5)ccc3-4)s2)cc1
InChIInChI=1S/C81H96O3S3/c1-8-14-16-18-23-27-51-81(52-28-24-19-17-15-9-2)69-54-58(7)31-39-65(69)66-40-35-62(57-72(66)81)76-46-48-78(87-76)77-47-45-75(86-77)61-36-42-68-67-41-34-60(55-70(67)80(49-10-3,50-11-4)71(68)56-61)74-44-43-73(85-74)59-32-37-64(38-33-59)83-53-29-25-21-20-22-26-30-79(82)84-63(12-5)13-6/h12-13,31-48,54-57,63H,5-6,8-11,14-30,49-53H2,1-4,7H3
InChIKeyAZJNGUWETAHSCT-UHFFFAOYSA-N
XLogP25.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.86
LogP ≤ 525.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate
CID 58952869
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
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
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-[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
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
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
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
9,9-bis[6-(4-ethenylphenoxy)hexyl]-2,7-dimethylfluorene
CID 134370848
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-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C=C)OC(=O)CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(-c5ccc(-c6ccc(-c7ccc8c(c7)C(CCCCCCCC)(CCCCCCCC)c7cc(C)ccc7-8)s6)s5)ccc3-4)s2)cc1.
What is the InChIKey of 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?
The InChIKey is AZJNGUWETAHSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H96O3S3/c1-8-14-16-18-23-27-51-81(52-28-24-19-17-15-9-2)69-54-58(7)31-39-65(69)66-40-35-62(57-72(66)81)76-46-48-78(87-76)77-47-45-75(86-77)61-36-42-68-67-41-34-60(55-70(67)80(49-10-3,50-11-4)71(68)56-61)74-44-43-73(85-74)59-32-37-64(38-33-59)83-53-29-25-21-20-22-26-30-79(82)84-63(12-5)13-6/h12-13,31-48,54-57,63H,5-6,8-11,14-30,49-53H2,1-4,7H3.
What are the key properties of 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?
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 has a molecular weight of 1213.86 g/mol, XLogP of 25.54, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58667658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).