3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene

C41H60S — CID 90148210

IUPAC3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(C)cc3CCCCCC)cc21
InChIInChI=1S/C41H60S/c1-6-9-12-15-17-20-27-41(28-21-18-16-13-10-7-2)38-29-32(4)23-25-36(38)37-26-24-35(31-39(37)41)40-34(30-33(5)42-40)22-19-14-11-8-3/h23-26,29-31H,6-22,27-28H2,1-5H3
InChIKeyLFYVTECKZHSBOZ-UHFFFAOYSA-N
MW585.00 g/mol
LogP13.92
Rot. Bonds20

About 3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene

3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene (PubChem CID 90148210) has the molecular formula C41H60S and a molecular weight of 585.00 g/mol. Its IUPAC name is 3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene.

Molecular Properties

Compound Name3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
PubChem CID90148210
Molecular FormulaC41H60S
Molecular Weight585.00 g/mol
Exact Mass584.44
IUPAC Name3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(C)cc3CCCCCC)cc21
InChIInChI=1S/C41H60S/c1-6-9-12-15-17-20-27-41(28-21-18-16-13-10-7-2)38-29-32(4)23-25-36(38)37-26-24-35(31-39(37)41)40-34(30-33(5)42-40)22-19-14-11-8-3/h23-26,29-31H,6-22,27-28H2,1-5H3
InChIKeyLFYVTECKZHSBOZ-UHFFFAOYSA-N
XLogP13.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
CID 58500683
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500651
5-[5-[7-[2-(7-methyl-9,9-dioctylfluoren-2-yl)-3,6-dioctylthieno[3,2-b]thiophen-5-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,3-dioctylthieno[3,4-b]pyrazine
CID 89349033
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
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-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline
CID 58500715
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-9,9-dioctylfluoren-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione
CID 90059118
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
N'-[5-[9-[5-[bis[3-(dimethylamino)propyl]amino]pentyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]pentyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 121289267

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene?
The IUPAC name of 3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene (CID 90148210) is 3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene.
What is the SMILES notation for 3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene?
The canonical SMILES for 3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(C)cc3CCCCCC)cc21.
What is the InChIKey of 3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene?
The InChIKey is LFYVTECKZHSBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60S/c1-6-9-12-15-17-20-27-41(28-21-18-16-13-10-7-2)38-29-32(4)23-25-36(38)37-26-24-35(31-39(37)41)40-34(30-33(5)42-40)22-19-14-11-8-3/h23-26,29-31H,6-22,27-28H2,1-5H3.
What are the key properties of 3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene?
3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene has a molecular weight of 585.00 g/mol, XLogP of 13.92, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene is sourced from PubChem (CID 90148210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).