2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene

C40H44OS2 — CID 137380529

IUPAC2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene
SMILESCCCCCCC1(CCCCCC)c2cc(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(OC)cc4)s3)cc21
InChIInChI=1S/C40H44OS2/c1-4-6-8-10-24-40(25-11-9-7-5-2)35-27-30(37-13-12-26-42-37)16-20-33(35)34-21-17-31(28-36(34)40)39-23-22-38(43-39)29-14-18-32(41-3)19-15-29/h12-23,26-28H,4-11,24-25H2,1-3H3
InChIKeyLBRRWBRRWBFDPJ-UHFFFAOYSA-N
MW604.93 g/mol
LogP13.03
Rot. Bonds14

About 2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene

2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene (PubChem CID 137380529) has the molecular formula C40H44OS2 and a molecular weight of 604.93 g/mol. Its IUPAC name is 2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene.

Molecular Properties

Compound Name2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene
PubChem CID137380529
Molecular FormulaC40H44OS2
Molecular Weight604.93 g/mol
Exact Mass604.28
IUPAC Name2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene
SMILESCCCCCCC1(CCCCCC)c2cc(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(OC)cc4)s3)cc21
InChIInChI=1S/C40H44OS2/c1-4-6-8-10-24-40(25-11-9-7-5-2)35-27-30(37-13-12-26-42-37)16-20-33(35)34-21-17-31(28-36(34)40)39-23-22-38(43-39)29-14-18-32(41-3)19-15-29/h12-23,26-28H,4-11,24-25H2,1-3H3
InChIKeyLBRRWBRRWBFDPJ-UHFFFAOYSA-N
XLogP13.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.93
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(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-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
4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline
CID 139250441
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
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
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
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 2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene?
The IUPAC name of 2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene (CID 137380529) is 2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene.
What is the SMILES notation for 2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene?
The canonical SMILES for 2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene is CCCCCCC1(CCCCCC)c2cc(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(OC)cc4)s3)cc21.
What is the InChIKey of 2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene?
The InChIKey is LBRRWBRRWBFDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44OS2/c1-4-6-8-10-24-40(25-11-9-7-5-2)35-27-30(37-13-12-26-42-37)16-20-33(35)34-21-17-31(28-36(34)40)39-23-22-38(43-39)29-14-18-32(41-3)19-15-29/h12-23,26-28H,4-11,24-25H2,1-3H3.
What are the key properties of 2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene?
2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene has a molecular weight of 604.93 g/mol, XLogP of 13.03, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dihexyl-7-thiophen-2-ylfluoren-2-yl)-5-(4-methoxyphenyl)thiophene is sourced from PubChem (CID 137380529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).