2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene

C43H58S2 — CID 21350992

IUPAC2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(-c3ccc(C)s3)ccc2-c2ccc(-c3ccc(C)s3)cc21
InChIInChI=1S/C43H58S2/c1-5-7-9-11-13-15-17-19-29-43(30-20-18-16-14-12-10-8-6-2)39-31-35(41-27-21-33(3)44-41)23-25-37(39)38-26-24-36(32-40(38)43)42-28-22-34(4)45-42/h21-28,31-32H,5-20,29-30H2,1-4H3
InChIKeyVUXDMSKZXUTBKU-UHFFFAOYSA-N
MW639.07 g/mol
LogP15.09
Rot. Bonds20

About 2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene

2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene (PubChem CID 21350992) has the molecular formula C43H58S2 and a molecular weight of 639.07 g/mol. Its IUPAC name is 2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene.

Molecular Properties

Compound Name2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
PubChem CID21350992
Molecular FormulaC43H58S2
Molecular Weight639.07 g/mol
Exact Mass638.40
IUPAC Name2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(-c3ccc(C)s3)ccc2-c2ccc(-c3ccc(C)s3)cc21
InChIInChI=1S/C43H58S2/c1-5-7-9-11-13-15-17-19-29-43(30-20-18-16-14-12-10-8-6-2)39-31-35(41-27-21-33(3)44-41)23-25-37(39)38-26-24-36(32-40(38)43)42-28-22-34(4)45-42/h21-28,31-32H,5-20,29-30H2,1-4H3
InChIKeyVUXDMSKZXUTBKU-UHFFFAOYSA-N
XLogP15.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.07
LogP ≤ 515.09
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
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
CID 58500683
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine
CID 118066966
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-(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
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-propylphenyl)quinoxaline
CID 58500668
2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene
CID 137380526
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene?
The IUPAC name of 2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene (CID 21350992) is 2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene.
What is the SMILES notation for 2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene?
The canonical SMILES for 2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene is CCCCCCCCCCC1(CCCCCCCCCC)c2cc(-c3ccc(C)s3)ccc2-c2ccc(-c3ccc(C)s3)cc21.
What is the InChIKey of 2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene?
The InChIKey is VUXDMSKZXUTBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58S2/c1-5-7-9-11-13-15-17-19-29-43(30-20-18-16-14-12-10-8-6-2)39-31-35(41-27-21-33(3)44-41)23-25-37(39)38-26-24-36(32-40(38)43)42-28-22-34(4)45-42/h21-28,31-32H,5-20,29-30H2,1-4H3.
What are the key properties of 2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene?
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene has a molecular weight of 639.07 g/mol, XLogP of 15.09, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene is sourced from PubChem (CID 21350992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).