2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene

C45H62S2 — CID 68700338

IUPAC2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene
SMILESCCCCCCc1csc(-c2ccc3c(c2)C(CCCCCC)(CCCCCC)c2cc(-c4cc(CCCCCC)cs4)ccc2-3)c1
InChIInChI=1S/C45H62S2/c1-5-9-13-17-21-35-29-43(46-33-35)37-23-25-39-40-26-24-38(44-30-36(34-47-44)22-18-14-10-6-2)32-42(40)45(41(39)31-37,27-19-15-11-7-3)28-20-16-12-8-4/h23-26,29-34H,5-22,27-28H2,1-4H3
InChIKeyXBXAGRBNZZFGBY-UHFFFAOYSA-N
MW667.12 g/mol
LogP15.60
Rot. Bonds22

About 2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene

2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene (PubChem CID 68700338) has the molecular formula C45H62S2 and a molecular weight of 667.12 g/mol. Its IUPAC name is 2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene.

Molecular Properties

Compound Name2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene
PubChem CID68700338
Molecular FormulaC45H62S2
Molecular Weight667.12 g/mol
Exact Mass666.43
IUPAC Name2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene
SMILESCCCCCCc1csc(-c2ccc3c(c2)C(CCCCCC)(CCCCCC)c2cc(-c4cc(CCCCCC)cs4)ccc2-3)c1
InChIInChI=1S/C45H62S2/c1-5-9-13-17-21-35-29-43(46-33-35)37-23-25-39-40-26-24-38(44-30-36(34-47-44)22-18-14-10-6-2)32-42(40)45(41(39)31-37,27-19-15-11-7-3)28-20-16-12-8-4/h23-26,29-34H,5-22,27-28H2,1-4H3
InChIKeyXBXAGRBNZZFGBY-UHFFFAOYSA-N
XLogP15.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 515.60
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

4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
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
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871
3-hexyl-5-[2'-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-2-(4-hexylthiophen-2-yl)thiophene
CID 11136835
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene?
The IUPAC name of 2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene (CID 68700338) is 2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene.
What is the SMILES notation for 2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene?
The canonical SMILES for 2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene is CCCCCCc1csc(-c2ccc3c(c2)C(CCCCCC)(CCCCCC)c2cc(-c4cc(CCCCCC)cs4)ccc2-3)c1.
What is the InChIKey of 2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene?
The InChIKey is XBXAGRBNZZFGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62S2/c1-5-9-13-17-21-35-29-43(46-33-35)37-23-25-39-40-26-24-38(44-30-36(34-47-44)22-18-14-10-6-2)32-42(40)45(41(39)31-37,27-19-15-11-7-3)28-20-16-12-8-4/h23-26,29-34H,5-22,27-28H2,1-4H3.
What are the key properties of 2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene?
2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene has a molecular weight of 667.12 g/mol, XLogP of 15.60, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene is sourced from PubChem (CID 68700338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).