9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene

C47H58S2 — CID 58906047

IUPAC9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(/C=C/c3ccc(SC)cc3)ccc2-c2ccc(/C=C/c3ccc(SC)cc3)cc21
InChIInChI=1S/C47H58S2/c1-7-11-13-35(9-3)33-47(34-36(10-4)14-12-8-2)45-31-39(17-15-37-19-25-41(48-5)26-20-37)23-29-43(45)44-30-24-40(32-46(44)47)18-16-38-21-27-42(49-6)28-22-38/h15-32,35-36H,7-14,33-34H2,1-6H3/b17-15+,18-16+
InChIKeyFPPQKJYCHHOQCY-YTEMWHBBSA-N
MW687.12 g/mol
LogP14.95
Rot. Bonds18

About 9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene

9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene (PubChem CID 58906047) has the molecular formula C47H58S2 and a molecular weight of 687.12 g/mol. Its IUPAC name is 9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene.

Molecular Properties

Compound Name9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene
PubChem CID58906047
Molecular FormulaC47H58S2
Molecular Weight687.12 g/mol
Exact Mass686.40
IUPAC Name9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(/C=C/c3ccc(SC)cc3)ccc2-c2ccc(/C=C/c3ccc(SC)cc3)cc21
InChIInChI=1S/C47H58S2/c1-7-11-13-35(9-3)33-47(34-36(10-4)14-12-8-2)45-31-39(17-15-37-19-25-41(48-5)26-20-37)23-29-43(45)44-30-24-40(32-46(44)47)18-16-38-21-27-42(49-6)28-22-38/h15-32,35-36H,7-14,33-34H2,1-6H3/b17-15+,18-16+
InChIKeyFPPQKJYCHHOQCY-YTEMWHBBSA-N
XLogP14.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.12
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tris[4-[(E)-2-[9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,5-triazine
CID 102358497
2-(4-tert-butylphenyl)-5-[4-[(E)-2-[7-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]-1,3,4-oxadiazole
CID 101168888
2,7-bis(4-bromophenyl)-9,9-bis(2-ethylhexyl)fluorene
CID 86093242
2,7-bis[4-[9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-9,9-bis(2-ethylhexyl)fluorene
CID 101111092
9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
CID 122221081
4-[2-[4-[2-[7-[9,9-bis(2-methylbutyl)-7-[6,6,12,12-tetrakis(2-methylbutyl)indeno[1,2-b]fluoren-2-yl]fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]ethenyl]-7-methyl-2,1,3-benzothiadiazole
CID 72615038
2-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methylfluoren-9-one
CID 20751967
[4-[7-(4-benzoylphenyl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-phenylmethanone
CID 71131328
4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline
CID 102103688
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 23594373
9-[9,9-bis(2-ethylhexyl)fluoren-2-yl]anthracene
CID 101402218
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479734

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene?
The IUPAC name of 9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene (CID 58906047) is 9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene.
What is the SMILES notation for 9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene?
The canonical SMILES for 9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(/C=C/c3ccc(SC)cc3)ccc2-c2ccc(/C=C/c3ccc(SC)cc3)cc21.
What is the InChIKey of 9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene?
The InChIKey is FPPQKJYCHHOQCY-YTEMWHBBSA-N. The full InChI is InChI=1S/C47H58S2/c1-7-11-13-35(9-3)33-47(34-36(10-4)14-12-8-2)45-31-39(17-15-37-19-25-41(48-5)26-20-37)23-29-43(45)44-30-24-40(32-46(44)47)18-16-38-21-27-42(49-6)28-22-38/h15-32,35-36H,7-14,33-34H2,1-6H3/b17-15+,18-16+.
What are the key properties of 9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene?
9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene has a molecular weight of 687.12 g/mol, XLogP of 14.95, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene is sourced from PubChem (CID 58906047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).