2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene

C44H60S2 — CID 90378470

IUPAC2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(-c4ccc(CC)s4)s3)ccc2-c2ccc(C(CC)CC)cc21
InChIInChI=1S/C44H60S2/c1-6-11-13-15-17-19-29-44(30-20-18-16-14-12-7-2)39-31-34(33(8-3)9-4)21-24-37(39)38-25-22-35(32-40(38)44)41-27-28-43(46-41)42-26-23-36(10-5)45-42/h21-28,31-33H,6-20,29-30H2,1-5H3
InChIKeyADJVPWPWFVQRMW-UHFFFAOYSA-N
MW653.10 g/mol
LogP15.38
Rot. Bonds20

About 2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene

2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene (PubChem CID 90378470) has the molecular formula C44H60S2 and a molecular weight of 653.10 g/mol. Its IUPAC name is 2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene
PubChem CID90378470
Molecular FormulaC44H60S2
Molecular Weight653.10 g/mol
Exact Mass652.41
IUPAC Name2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(-c4ccc(CC)s4)s3)ccc2-c2ccc(C(CC)CC)cc21
InChIInChI=1S/C44H60S2/c1-6-11-13-15-17-19-29-44(30-20-18-16-14-12-7-2)39-31-34(33(8-3)9-4)21-24-37(39)38-25-22-35(32-40(38)44)41-27-28-43(46-41)42-26-23-36(10-5)45-42/h21-28,31-33H,6-20,29-30H2,1-5H3
InChIKeyADJVPWPWFVQRMW-UHFFFAOYSA-N
XLogP15.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.10
LogP ≤ 515.38
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-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204
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
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
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
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
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-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium
CID 132557819
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene?
The IUPAC name of 2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene (CID 90378470) is 2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene?
The canonical SMILES for 2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(-c4ccc(CC)s4)s3)ccc2-c2ccc(C(CC)CC)cc21.
What is the InChIKey of 2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene?
The InChIKey is ADJVPWPWFVQRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60S2/c1-6-11-13-15-17-19-29-44(30-20-18-16-14-12-7-2)39-31-34(33(8-3)9-4)21-24-37(39)38-25-22-35(32-40(38)44)41-27-28-43(46-41)42-26-23-36(10-5)45-42/h21-28,31-33H,6-20,29-30H2,1-5H3.
What are the key properties of 2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene?
2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene has a molecular weight of 653.10 g/mol, XLogP of 15.38, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dioctyl-7-pentan-3-ylfluoren-2-yl)-5-(5-ethylthiophen-2-yl)thiophene is sourced from PubChem (CID 90378470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).